Version2.1
2020-12-16T17:05:50Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
09-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1cccnc1)cc2)CC3)c4Cl 297570 CHEMBL414838
RHF
6-31G(d)
(6D,7F)
Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1cccnc1)cc2)CC3)c4Cl
C01[X(C26H26Cl2N4O1)]
171
C1
555
O=C(c1ccc(cc1)c1cccnc1)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl
O=C(c1ccc(cc1)c1cccnc1)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl
Clc1cccc(N2CCN(CC2)C/C=C/CNC(=O)c3ccc(cc3)c4cccnc4)c1Cl
InChIKey=PAPJLFSOPBIPIF-OWOJBTEDSA-N
InChI=1S/C26H26Cl2N4O/c27-23-6-3-7-24(25(23)28)32-17-15-31(16-18-32)14-2-1-13-30-26(33)21-10-8-20(9-11-21)22-5-4-12-29-19-22/h1-12,19H,13-18H2,(H,30,33)/b2-1+
InChI=1/C26H26Cl2N4O/c27-23-6-3-7-24(25(23)28)32-17-15-31(16-18-32)14-2-1-13-30-26(33)21-10-8-20(9-11-21)22-5-4-12-29-19-22/h1-12,19H,13-18H2,(H,30,33)/b2-1+/f/h30H
Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1cccnc1)cc2)CC3)c4Cl
C01[X(C26H26Cl2N4O1)]
171
C01
555
O=C(c1ccc(cc1)c1cccnc1)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl
O=C([C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][N][CH]1)NC/C=C/CN1CC[N@](CC1)[C]1[CH][CH][CH][C]([C]1Cl)Cl
Cl[C]1[CH][CH][CH][C]([C]1Cl)N2CCN(CC2)C/C=C/CNC(=O)[C]3[CH][CH][C]([CH][CH]3)[C]4[CH][CH][CH][N][CH]4
InChIKey=PAPJLFSOPBIPIF-OWOJBTEDSA-N
InChI=1S/C26H26Cl2N4O/c27-23-6-3-7-24(25(23)28)32-17-15-31(16-18-32)14-2-1-13-30-26(33)21-10-8-20(9-11-21)22-5-4-12-29-19-22/h1-12,19H,13-18H2,(H,30,33)/b2-1+
InChI=1/C26H26Cl2N4O/c27-23-6-3-7-24(25(23)28)32-17-15-31(16-18-32)14-2-1-13-30-26(33)21-10-8-20(9-11-21)22-5-4-12-29-19-22/h1-12,19H,13-18H2,(H,30,33)/b2-1+/f/h30H
3170.9923539414
-2211.3168227
1-A
40029.6830
126
429
555
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.98161
1.4611 4.4265 0.9842
4.7641
|XX|YY|ZZ|XY|XZ|YZ|
-284.2283 -202.4356 -204.3565 -15.2661 3.8735 6.2472
|XX|YY|ZZ|XY|XZ|YZ|
-53.8881 27.9045 25.9836 -15.2661 3.8735 6.2472
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
195.6522 142.9824 -5.4205 83.4248 96.8902 87.2682 46.3262 -19.2105 1.8615 20.9089
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-55575.3337 -6737.5770 -900.1606 397.6871 -410.2075 -680.6432 121.4417 -98.2701 -5.9769 -8623.3044 -8150.2340 -1302.2746 220.5603 180.8729 84.5821
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480.14837
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
4.5890 8.8887 13.5089 25.9598 30.0868 43.2898 56.2970 60.2435 60.4687 76.1684 83.3500 95.5036 130.8665 146.1401 156.8268 161.4862 189.6446 220.9155 226.9346 232.6263 240.0093 243.0244 275.0106 279.9896 300.0266 315.3447 338.4652 345.9602 375.1479 379.9812 405.6589 428.7311 440.6658 457.3484 464.4561 468.0141 480.4146 510.3304 531.7043 549.5032 553.5406 566.2558 568.9568 571.8189 589.8248 616.9507 628.7932 666.6652 677.3661 700.0335 733.2705 740.4045 787.6259 789.3049 803.7595 822.0867 830.2957 854.6276 860.9815 882.5759 897.1270 913.8850 921.4624 936.7939 950.5948 958.3794 975.7449 1018.7223 1030.0413 1035.8560 1056.6405 1068.8346 1080.4917 1093.6703 1100.0646 1101.7487 1107.1612 1109.3753 1117.5130 1120.9707 1124.7998 1127.8359 1128.2068 1148.1551 1162.6159 1164.8317 1166.1565 1176.2075 1189.4163 1190.8338 1199.3815 1205.2962 1216.7233 1227.9302 1248.1457 1256.5694 1261.8939 1274.3589 1277.4779 1289.4674 1295.5425 1314.0961 1326.0138 1339.5896 1342.8232 1344.8201 1366.4473 1380.3675 1396.7075 1405.6336 1417.3375 1434.5792 1446.3293 1454.8875 1458.5512 1470.4108 1488.3525 1496.0655 1510.3981 1528.2630 1541.8727 1548.6439 1560.7403 1574.6109 1588.3841 1589.1202 1595.2505 1626.0499 1638.3589 1643.4526 1647.9393 1650.2762 1655.9474 1657.1113 1665.1151 1684.0765 1708.1738 1753.8518 1766.0975 1780.1399 1784.3214 1807.7302 1822.1075 1913.1727 1942.2436 3113.5372 3135.2162 3143.8256 3152.5168 3159.3047 3212.9178 3246.1500 3261.3461 3266.9766 3270.9282 3295.7114 3298.1401 3329.5560 3337.6492 3365.6049 3367.3347 3371.1050 3375.9101 3377.1116 3378.7001 3386.1892 3397.0806 3402.8018 3410.1561 3412.3220 3881.3891
6.6042 7.1941 4.6098 6.6025 6.8971 5.2072 6.1581 3.7906 6.7100 6.3444 4.4290 4.9673 3.1824 4.6799 4.6225 3.9150 5.4818 4.3897 3.3786 17.2476 3.8744 6.2010 5.1503 2.6307 3.2330 2.8429 5.1592 4.3683 3.0879 4.0271 5.1882 4.6493 2.3836 3.1203 3.1579 3.2915 3.6173 7.0786 2.9473 1.8809 3.8859 2.4912 3.7333 4.1933 2.9119 3.5439 3.3907 4.9300 7.5871 6.7720 6.5502 2.9602 2.6159 2.7161 6.1369 2.5709 6.1618 4.0685 3.5615 2.6647 1.7738 1.6273 2.8208 2.1240 1.5418 1.3128 1.6479 1.6354 2.1806 2.1541 2.7668 1.3684 1.9385 1.4362 2.8065 1.9571 2.4867 1.3394 2.8396 1.6134 1.9284 1.4144 1.4994 4.6807 2.5840 2.7858 2.5273 2.9859 1.8566 3.0468 5.2583 1.9425 2.3320 2.0595 2.0472 2.1981 2.9871 2.6114 2.1026 2.2703 3.0240 1.2176 1.7427 1.5619 1.3534 1.1063 1.4068 1.5487 1.9040 1.5707 2.7773 1.3256 1.4012 1.3239 1.3049 1.3869 1.2856 1.4802 1.3056 1.4638 1.4363 2.2555 1.4450 1.4466 3.2820 2.5395 1.6801 2.4760 1.0878 1.0921 1.1021 2.1535 1.0858 1.1125 1.1087 2.1142 2.2690 5.6383 5.6030 5.8814 5.3103 5.5866 5.4973 5.7749 10.3233 1.0738 1.0740 1.0739 1.0714 1.0710 1.0715 1.0924 1.0890 1.0941 1.0896 1.0913 1.0941 1.0931 1.0882 1.0886 1.0886 1.0919 1.0929 1.0895 1.0913 1.0954 1.0986 1.0930 1.0968 1.0944 1.0782
0.0001 0.0003 0.0005 0.0026 0.0037 0.0057 0.0115 0.0081 0.0145 0.0217 0.0181 0.0267 0.0321 0.0589 0.0670 0.0602 0.1162 0.1262 0.1025 0.5499 0.1315 0.2158 0.2295 0.1215 0.1715 0.1666 0.3482 0.3080 0.2560 0.3426 0.5030 0.5035 0.2727 0.3845 0.4014 0.4248 0.4919 1.0862 0.4909 0.3346 0.7015 0.4706 0.7120 0.8078 0.5969 0.7948 0.7899 1.2910 2.0510 1.9553 2.0751 0.9561 0.9561 0.9970 2.3359 1.0237 2.5028 1.7508 1.5555 1.2229 0.8411 0.8008 1.4112 1.0982 0.8208 0.7104 0.9244 1.0000 1.3631 1.3618 1.8201 0.9211 1.3334 1.0121 2.0010 1.3997 1.7960 0.9712 2.0894 1.1945 1.4375 1.0600 1.1244 3.6354 2.0578 2.2271 2.0250 2.4339 1.5475 2.5457 4.4567 1.6627 2.0341 1.8296 1.8791 2.0449 2.8025 2.4987 2.0217 2.2241 2.9905 1.2388 1.8054 1.6514 1.4379 1.1788 1.5476 1.7386 2.1885 1.8285 3.2871 1.6074 1.7269 1.6511 1.6356 1.7668 1.6779 1.9520 1.7549 2.0143 2.0119 3.1871 2.0738 2.1132 4.8787 3.7784 2.5191 3.8572 1.7203 1.7380 1.7635 3.4555 1.7542 1.7999 1.8112 3.5328 3.9007 10.2185 10.2967 10.9809 9.9614 10.7564 10.7534 12.4538 22.9444 6.1329 6.2198 6.2537 6.2738 6.2982 6.5168 6.7821 6.8248 6.8799 6.8683 6.9837 7.0118 7.1396 7.1426 7.2653 7.2729 7.3108 7.3383 7.3210 7.3402 7.4000 7.4698 7.4569 7.5149 7.5078 9.5702
0.0898 0.5503 3.5964 0.4658 0.0647 0.0341 0.6569 1.0450 0.2924 1.0200 3.0683 0.4366 0.0375 0.1876 1.2834 3.6215 0.7231 4.1420 2.2261 0.5133 1.2010 1.4889 9.4099 1.0666 10.1679 1.0230 4.4487 2.8125 8.8221 0.9383 9.8093 0.6511 0.9196 1.9243 1.6980 8.3914 9.0146 1.2576 1.4425 63.3930 7.5347 37.7610 5.3099 7.4921 1.5542 8.7772 9.0591 0.4348 5.8333 0.9916 0.8523 15.4450 39.3254 7.3831 9.4801 16.5736 5.4342 12.1724 51.4326 6.4694 38.3737 14.7287 10.6599 1.9246 0.1523 3.9966 17.0577 3.2573 8.7383 19.6156 90.2073 0.2856 8.5355 3.7109 15.0809 5.5464 52.9965 1.1723 7.3116 3.8261 19.1261 11.3007 15.9586 26.3431 1.7108 12.7661 0.9326 3.1710 1.3807 11.2922 2.4044 1.2721 20.8869 5.4617 14.1653 1.3456 43.8304 43.9041 33.7671 17.4504 17.2913 12.7613 8.1004 2.6345 9.6232 2.7502 2.5057 69.8990 197.4535 150.5691 6.0486 15.3753 52.4403 2.2631 12.2861 30.9099 3.7048 6.4294 14.2087 30.4260 22.2453 11.8267 104.4421 3.6989 33.2244 37.5724 6.9230 146.6080 1.1309 1.8483 1.8399 66.7071 4.3073 18.7548 1.3321 257.8904 369.2255 11.7885 28.8458 52.1559 18.4322 1.4723 70.6642 0.0815 396.7101 48.7875 28.4972 50.6516 6.8374 148.2868 42.2060 22.4476 47.9443 58.1717 34.9343 24.0176 5.9362 11.9865 34.6495 2.2993 29.6596 17.8473 15.9265 8.8926 15.5347 14.4837 25.0712 9.7328 6.9055 2.0882 28.8416
1.8260 2.9636 5.6469 1.0486 2.9209 0.4660 3.2880 0.9540 3.8741 2.4972 5.6379 3.6448 1.6050 1.4842 1.5638 3.0261 3.5923 1.3655 0.9170 1.3117 1.4459 1.4679 0.8948 0.3111 0.7196 0.4803 0.1954 3.6560 0.3322 1.3795 1.3098 3.0860 0.7764 0.1776 2.9438 4.8926 1.2498 10.8594 1.3363 1.6506 0.5593 1.4145 0.7052 2.0067 0.5031 4.7000 3.1477 0.4102 7.1230 5.1438 3.7620 5.6729 0.5338 1.1658 0.5340 1.0297 11.5718 13.1216 4.6123 3.3215 1.0139 2.8234 15.7999 11.6413 3.3734 9.2080 0.8786 1.1854 10.8112 3.2670 0.4572 4.4340 1.3120 0.4968 3.3060 3.4995 1.8492 0.1466 24.3393 7.3937 5.4371 2.9832 4.3283 11.3174 28.8415 1.4423 38.1207 16.2411 1.0788 7.6784 26.6769 0.3731 1.4392 0.9580 9.6911 4.2319 28.2091 8.9399 10.8191 1.8103 9.4309 10.8318 7.1299 6.7108 4.8425 6.0610 20.3040 9.3399 36.5413 42.5861 128.6518 18.4269 25.8522 2.1654 13.7883 6.8673 5.1666 26.7698 8.4725 3.2655 1.8230 3.7484 1.9668 0.6087 0.6101 2.8317 5.6905 2.4604 8.8024 18.6527 2.3927 1.3995 12.9165 2.5679 21.8163 9.5217 5.5423 0.4479 9.7466 40.2529 2.5437 74.4535 613.4566 130.0430 39.6078 66.8149 7.7327 206.6869 9.0212 23.3423 77.5940 33.0538 76.7649 67.4156 101.2788 67.8391 85.3468 71.1597 27.6758 106.6152 42.1068 34.9551 71.9951 72.0839 57.2421 98.1848 223.0864 58.6217 180.1375 97.6393 25.7698
0.7448 0.7479 0.7484 0.7469 0.7496 0.7448 0.6612 0.4298 0.7440 0.7347 0.5949 0.7498 0.7494 0.7487 0.4515 0.7499 0.1859 0.7328 0.5536 0.4885 0.7497 0.7440 0.6297 0.7460 0.4334 0.7245 0.6307 0.7488 0.5823 0.7047 0.6715 0.7065 0.7485 0.7461 0.4679 0.2998 0.7102 0.2182 0.7078 0.4000 0.6781 0.7484 0.2589 0.6837 0.7488 0.0838 0.4212 0.2165 0.7255 0.7446 0.5909 0.0942 0.6640 0.6864 0.3598 0.6513 0.0630 0.0995 0.7142 0.1605 0.6820 0.4981 0.1493 0.7240 0.7500 0.3706 0.3035 0.4316 0.1484 0.4498 0.6269 0.3396 0.7011 0.5977 0.7499 0.6031 0.7321 0.6196 0.1830 0.1698 0.3384 0.1724 0.1679 0.1530 0.5210 0.5840 0.1889 0.4202 0.5645 0.7003 0.6772 0.7049 0.2655 0.7295 0.2228 0.1592 0.2721 0.7219 0.3954 0.7273 0.2210 0.1657 0.5829 0.2280 0.7280 0.7262 0.7443 0.1695 0.2204 0.3871 0.2161 0.7495 0.1536 0.6132 0.4169 0.4024 0.3306 0.4910 0.5268 0.5331 0.4676 0.3369 0.7497 0.6508 0.5303 0.7012 0.2386 0.2715 0.7488 0.7447 0.7494 0.1470 0.7254 0.6226 0.7234 0.5598 0.3666 0.2651 0.6819 0.6230 0.5219 0.3905 0.4027 0.2682 0.1996 0.2114 0.4287 0.1904 0.6636 0.2543 0.0922 0.4628 0.4280 0.6123 0.1775 0.3057 0.4085 0.2089 0.2059 0.6669 0.5896 0.5196 0.6151 0.5892 0.2264 0.2145 0.1365 0.4967 0.1465 0.2002 0.1466
0.8537 0.8558 0.8561 0.8551 0.8569 0.8538 0.7960 0.6012 0.8532 0.8471 0.7460 0.8570 0.8567 0.8563 0.6221 0.8571 0.3135 0.8458 0.7127 0.6564 0.8569 0.8532 0.7728 0.8545 0.6047 0.8402 0.7735 0.8564 0.7360 0.8268 0.8035 0.8280 0.8562 0.8546 0.6375 0.4613 0.8306 0.3583 0.8289 0.5714 0.8082 0.8561 0.4113 0.8121 0.8564 0.1546 0.5928 0.3560 0.8409 0.8536 0.7428 0.1721 0.7981 0.8140 0.5292 0.7888 0.1186 0.1810 0.8333 0.2766 0.8109 0.6650 0.2598 0.8399 0.8571 0.5408 0.4656 0.6029 0.2584 0.6205 0.7707 0.5070 0.8243 0.7482 0.8571 0.7524 0.8453 0.7651 0.3094 0.2902 0.5056 0.2941 0.2876 0.2655 0.6850 0.7373 0.3178 0.5918 0.7216 0.8237 0.8075 0.8269 0.4196 0.8436 0.3644 0.2747 0.4278 0.8385 0.5668 0.8421 0.3620 0.2843 0.7365 0.3713 0.8426 0.8414 0.8534 0.2898 0.3611 0.5581 0.3554 0.8568 0.2663 0.7603 0.5885 0.5738 0.4970 0.6586 0.6901 0.6955 0.6372 0.5040 0.8569 0.7885 0.6931 0.8244 0.3852 0.4271 0.8563 0.8537 0.8567 0.2564 0.8409 0.7674 0.8395 0.7178 0.5366 0.4191 0.8109 0.7677 0.6858 0.5617 0.5742 0.4230 0.3327 0.3490 0.6001 0.3198 0.7978 0.4054 0.1688 0.6328 0.5994 0.7595 0.3015 0.4682 0.5801 0.3455 0.3415 0.8002 0.7418 0.6839 0.7617 0.7415 0.3692 0.3532 0.2402 0.6638 0.2555 0.3337 0.2558
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59
17 6 6 6 6 6 7 6 6 7 6 6 6 6 7 6 8 6 6 6 6 6 6 6 6 7 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
10027.1957 67040.1252 75317.0288
0.99999 -0.00445 0.00125 0.00445 0.99999 0.00303 -0.00127 -0.00303 0.99999
1
0.00864 0.00129 0.00115
0.17998 0.02692 0.02396
6.60 12.79 19.44 37.35 43.29 62.28 81.00 86.68 87.00 109.59 119.92 137.41 188.29 210.26 225.64 232.34 272.86 317.85 326.51 334.70 345.32 349.66 395.68 402.84 431.67 453.71 486.98 497.76 539.75 546.71 583.65 616.85 634.02 658.02 668.25 673.37 691.21 734.25 765.00 790.61 796.42 814.72 818.60 822.72 848.63 887.65 904.69 959.18 974.58 1007.19 1055.01 1065.28 1133.22 1135.63 1156.43 1182.80 1194.61 1229.62 1238.76 1269.83 1290.77 1314.88 1325.78 1347.84 1367.69 1378.89 1403.88 1465.71 1482.00 1490.37 1520.27 1537.81 1554.59 1573.55 1582.75 1585.17 1592.96 1596.14 1607.85 1612.83 1618.34 1622.70 1623.24 1651.94 1672.74 1675.93 1677.84 1692.30 1711.30 1713.34 1725.64 1734.15 1750.59 1766.72 1795.80 1807.92 1815.58 1833.52 1838.01 1855.26 1864.00 1890.69 1907.84 1927.37 1932.02 1934.90 1966.01 1986.04 2009.55 2022.39 2039.23 2064.04 2080.95 2093.26 2098.53 2115.59 2141.41 2152.50 2173.13 2198.83 2218.41 2228.15 2245.56 2265.51 2285.33 2286.39 2295.21 2339.52 2357.23 2364.56 2371.02 2374.38 2382.54 2384.21 2395.73 2423.01 2457.68 2523.40 2541.02 2561.22 2567.24 2600.92 2621.61 2752.63 2794.46 4479.69 4510.88 4523.26 4535.77 4545.53 4622.67 4670.49 4692.35 4700.45 4706.14 4741.79 4745.29 4790.49 4802.13 4842.35 4844.84 4850.27 4857.18 4858.91 4861.20 4871.97 4887.64 4895.87 4906.45 4909.57 5584.45
0.513594
0.541396
0.542340
0.447271
-2210.803229
-2210.775427
-2210.774483
-2210.869551
3.188596D-04
MUNgauss
RevisionA2.0
retrievium
16-Dec-2020
DUDE Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1cccnc1)cc2)CC3)c4Cl 297570 CHEMBL414838
RHF
6-31G(d)
(6D,10F)
C1
480.148367
|X|Y|Z|
71.362020 25.881754 185.114182
69.925167
30
|448.794386|
|88.075890|36.858105|
|57.099628|13.752478|36.858105|
|38.555267|7.983898|13.818267|36.858105|
|34.049063|6.912988|7.953091|13.769566|36.858105|
|37.940055|7.879724|6.805629|7.885159|13.717632|36.858105|
|29.631092|5.144526|4.523522|5.122523|7.767648|13.488433|53.358707|
|26.532966|4.289905|3.804229|4.178197|5.682675|7.863390|17.784736|36.858105|
|22.022736|3.314112|2.965008|3.185248|4.047287|5.119401|10.643666|12.533800|36.858105|
|19.436685|2.924498|2.717029|3.003556|3.830799|4.504809|9.122586|7.784406|13.107214|53.358707|
|16.799069|2.427919|2.261924|2.446168|2.967993|3.385913|6.145730|5.077421|7.922627|17.795191|36.858105|
|14.873469|2.137796|2.041852|2.232901|2.664717|2.897048|4.975577|3.886391|5.085439|10.463520|12.646026|36.858105|
|13.440283|1.907290|1.838691|2.003125|2.341825|2.494624|4.118709|3.284694|4.103428|7.383673|7.628072|14.438267|36.858105|
|12.111907|1.705661|1.666310|1.817585|2.087612|2.171277|3.465506|2.679529|3.146598|5.382443|4.876282|7.625586|12.678332|36.858105|
|11.717108|1.653606|1.635220|1.796166|2.048921|2.089677|3.273659|2.554203|2.891280|4.790735|3.999503|5.479556|7.866738|13.109607|53.358707|
|10.646041|1.487126|1.478636|1.615194|1.811940|1.830939|2.806610|2.167435|2.398649|3.831945|3.126640|3.994894|5.177992|7.775438|19.106323|36.858105|
|10.060418|1.393158|1.380558|1.496128|1.666583|1.691810|2.581143|1.975201|2.191973|3.465644|2.865880|3.621538|4.566930|6.881461|11.553220|15.851394|73.516695|
|10.306319|1.439287|1.445019|1.583718|1.760233|1.752799|2.641979|2.044603|2.202268|3.434377|2.689475|3.248668|3.951505|5.019662|10.671159|12.683764|14.347790|36.858105|
|9.525325|1.320780|1.331789|1.453718|1.596209|1.579736|2.348404|1.794454|1.908467|2.934266|2.275637|2.689563|3.139746|3.898587|7.106501|7.693809|12.025070|13.713399|36.858105|
|9.173223|1.268617|1.287231|1.404638|1.527898|1.499085|2.200282|1.680982|1.759122|2.659743|2.023698|2.323481|2.641388|3.103183|5.391825|5.066696|8.088198|7.916604|13.788755|36.858105|
|9.458533|1.311713|1.335797|1.461925|1.588387|1.550365|2.265797|1.747169|1.810409|2.710386|2.032374|2.292198|2.589371|2.923504|5.099675|4.426998|6.766430|6.797775|7.893685|13.671093|36.858105|
|8.986542|1.239569|1.268942|1.384120|1.486074|1.441128|2.078195|1.597287|1.632795|2.405497|1.782471|1.966511|2.172497|2.386297|3.962602|3.289757|5.239422|4.440475|5.041574|7.598977|12.805017|36.858105|
|9.221009|1.275479|1.315646|1.441075|1.538832|1.477149|2.110415|1.619611|1.631070|2.385705|1.738118|1.892028|2.054661|2.206597|3.605095|2.868408|4.544891|3.690845|3.928690|5.189508|7.567705|13.707100|36.858105|
|8.703841|1.195605|1.236195|1.346192|1.422325|1.362683|1.928442|1.474809|1.475730|2.134454|1.550378|1.666782|1.790346|1.902438|3.025257|2.383304|3.865028|2.929487|3.127388|3.950536|5.047519|7.957710|13.783651|36.858105|
|8.104761|1.105435|1.137854|1.230253|1.296490|1.250226|1.770420|1.352332|1.361750|1.964485|1.440063|1.548007|1.667317|1.781281|2.803090|2.238434|3.704999|2.717161|2.976384|3.775552|4.525720|6.996829|8.020038|13.764233|36.858105|
|7.943043|1.081606|1.107306|1.194321|1.264114|1.227433|1.749477|1.337769|1.360484|1.971406|1.461093|1.582807|1.721582|1.862693|2.944875|2.404646|4.022701|2.951621|3.342773|4.386457|5.087491|7.949237|6.891317|8.009423|14.428195|53.358707|
|8.316767|1.137656|1.161496|1.257014|1.341087|1.306142|1.876894|1.439020|1.474516|2.156232|1.608334|1.763380|1.942063|2.131946|3.446585|2.881248|4.767975|3.696943|4.330208|6.221432|7.589974|13.679442|8.039307|7.062789|8.419291|19.664404|36.858105|
|10.218913|1.427067|1.449406|1.593370|1.748823|1.712394|2.525619|1.975689|2.056182|3.090991|2.312989|2.612450|2.996923|3.324248|6.059633|5.003597|7.136917|7.912676|6.894995|7.964532|13.686724|7.609433|6.201258|4.323453|3.745751|5.393270|5.204495|36.858105|
|10.719401|1.503712|1.515182|1.667728|1.855427|1.837434|2.759969|2.169408|2.308547|3.551307|2.715366|3.173049|3.797800|4.371129|8.910518|7.484315|9.422938|13.712316|7.962613|6.894946|7.893178|5.042731|4.318110|3.303126|2.960879|4.275766|3.936888|13.770187|36.858105|
|20.615355|3.165587|2.952263|3.308455|4.321890|5.108953|10.687815|6.722138|7.990925|17.848863|7.844637|6.213578|4.430120|3.544632|4.282241|2.587294|4.225564|2.329878|2.034129|1.851034|1.868185|1.670632|1.663712|1.497122|1.379401|1.879344|1.502905|2.089603|2.367337|36.858105|
|24.108510|3.970872|3.772576|4.469124|6.535579|7.798871|17.865506|7.931817|6.716588|10.612288|5.059586|4.335910|3.452117|2.919409|3.718108|2.308748|3.753573|2.150325|1.901736|1.764213|1.802564|1.635686|1.654710|1.498733|1.371749|1.849866|1.467772|2.009508|2.222970|12.521340|36.858105|
|55.982409|13.725723|7.904224|6.876351|7.954380|13.589458|10.663851|5.957826|4.318839|4.994957|2.935810|2.507462|2.192258|1.922603|2.509624|1.635865|2.715303|1.567161|1.424303|1.356533|1.399828|1.310274|1.340678|1.246973|1.151902|1.540623|1.198086|1.534340|1.635832|4.019346|5.215294|36.858105|
|48.239686|7.022547|4.756128|4.229563|4.768889|7.015461|8.735988|5.594430|4.588920|5.030292|3.072378|2.540768|2.211837|1.915882|2.458400|1.601229|2.681297|1.516073|1.376341|1.302851|1.336397|1.246498|1.263407|1.175429|1.094018|1.472927|1.147050|1.463089|1.570588|3.923283|4.475016|10.985854|448.794386|
|54.888954|8.951726|17.758490|8.897606|5.644946|4.920204|4.907244|3.149764|2.547384|3.208455|2.006490|1.832844|1.668583|1.527467|2.048811|1.373288|2.287954|1.348763|1.251550|1.215840|1.261935|1.206659|1.254110|1.185793|1.093913|1.445853|1.109028|1.361050|1.412822|2.535724|3.124618|5.643264|31.593819|0.500000|
|31.820600|5.667779|8.953191|17.726996|8.927840|5.627427|5.656639|3.537695|2.802774|3.686661|2.246328|2.094848|1.902216|1.750562|2.379368|1.584792|2.607485|1.568392|1.448484|1.408961|1.470346|1.400790|1.468598|1.376818|1.254149|1.648985|1.270797|1.595065|1.654767|2.961099|3.877273|4.954500|27.413644|0.214380|0.500000|
|27.484565|4.975698|5.665184|8.954346|17.754012|8.943813|9.679267|5.480978|4.052854|5.524087|3.111164|2.861315|2.516009|2.254980|3.042306|1.965936|3.186255|1.917530|1.731294|1.655999|1.725879|1.607572|1.670079|1.533112|1.388087|1.839046|1.439031|1.908962|2.029461|4.606519|7.190748|5.654146|31.567326|0.124299|0.216182|0.500000|
|24.334272|3.929234|3.694798|4.229277|5.747927|6.783521|12.291106|17.450472|8.874862|9.478591|4.699905|3.817242|3.328476|2.742386|3.660438|2.276024|3.635494|2.179675|1.900438|1.790331|1.882639|1.720991|1.758362|1.593773|1.449181|1.941855|1.536918|2.153092|2.355336|5.829193|7.065051|5.038588|35.470225|0.085934|0.102363|0.165445|0.500000|
|29.579273|4.686649|3.962605|4.113479|5.229379|7.356359|12.448399|17.621064|8.911521|7.684418|4.200857|3.281577|2.859130|2.372397|3.093828|1.961823|3.204907|1.864115|1.650871|1.557696|1.622386|1.496918|1.520736|1.396167|1.285399|1.728284|1.357872|1.823639|1.979823|5.017224|5.713980|6.569377|53.190746|0.091407|0.095621|0.131725|0.301055|0.500000|
|20.203816|2.957743|2.679456|2.852915|3.496497|4.203529|7.703294|8.931481|17.564416|12.503562|7.308340|4.865669|4.194507|3.175441|4.032987|2.456873|3.970778|2.266422|1.949144|1.799478|1.865291|1.680405|1.674890|1.513448|1.397524|1.903210|1.517604|2.138975|2.405940|5.739096|5.011170|3.690920|31.552997|0.065050|0.070935|0.097831|0.218421|0.213642|0.500000|
|22.738295|3.326597|2.889043|3.005350|3.710910|4.821808|9.517122|8.900008|17.428409|12.245825|7.044112|4.572660|3.696713|2.892240|3.553684|2.202618|3.641957|2.011119|1.764225|1.626457|1.660533|1.505143|1.498269|1.364678|1.268240|1.728974|1.371551|1.862175|2.079090|7.078156|5.816178|4.374856|41.443449|0.069327|0.073023|0.099924|0.174057|0.218954|0.300697|0.500000|
|16.233655|2.315161|2.152969|2.305456|2.753616|3.127700|5.494916|4.848243|7.610766|12.560993|17.585955|9.007400|7.359553|4.657538|5.381640|3.112912|5.053332|2.701461|2.270284|2.027288|2.053417|1.802311|1.753480|1.564917|1.456283|2.014260|1.629477|2.358686|2.770255|5.713358|4.228318|2.769600|23.533696|0.053393|0.058982|0.079460|0.127557|0.116143|0.236743|0.186070|0.500000|
|16.856714|2.398133|2.203499|2.341976|2.803395|3.249703|5.811571|4.568347|6.866061|12.277551|17.397027|8.923061|5.990117|4.242486|4.674613|2.789423|4.676373|2.400645|2.074209|1.851157|1.843529|1.631172|1.588400|1.429021|1.336667|1.848819|1.487049|2.062973|2.388090|7.193388|4.658246|2.902880|25.317359|0.054479|0.059460|0.079922|0.112533|0.109326|0.169601|0.201314|0.302718|0.500000|
|14.792792|2.132934|2.051521|2.256206|2.690476|2.890278|4.909997|3.618365|4.467546|9.032531|8.591889|17.668836|9.218751|7.047372|6.930139|3.856277|6.333960|3.141300|2.657439|2.292943|2.234573|1.923437|1.853852|1.636792|1.520848|2.114559|1.727330|2.501718|3.002744|6.508244|4.492092|2.489060|20.002715|0.051196|0.059058|0.080843|0.098131|0.084892|0.113743|0.114567|0.172378|0.206359|0.500000|
|13.282828|1.871955|1.797509|1.943953|2.257861|2.416278|3.959077|3.271435|4.125720|6.906070|6.999837|9.154695|17.652924|8.676673|9.436557|4.853859|7.577446|3.859856|3.048841|2.601181|2.593027|2.184198|2.063682|1.801443|1.680790|2.364335|1.958011|3.046199|3.848938|3.953799|3.187918|2.146509|17.534884|0.045419|0.051206|0.066775|0.092792|0.080470|0.124012|0.102747|0.224501|0.153183|0.174595|0.500000|
|11.358992|1.579932|1.538023|1.659987|1.884294|1.966877|3.102862|2.401636|2.815687|4.623583|4.220656|5.942310|8.905640|17.624600|12.639372|7.373606|13.660897|4.707635|3.798020|3.008402|2.787912|2.290577|2.092851|1.819722|1.726350|2.480839|2.084074|3.101773|3.992544|3.065377|2.555408|1.769517|14.321634|0.039387|0.044428|0.055883|0.067622|0.060122|0.079731|0.073469|0.115734|0.106954|0.152886|0.208073|0.500000|
|12.158683|1.716662|1.683036|1.842278|2.116460|2.189317|3.483920|2.616044|3.024820|5.247316|4.605821|7.240079|8.898664|17.535587|12.324644|6.575128|11.059859|4.515625|3.706079|2.972298|2.760840|2.280047|2.122770|1.840264|1.723290|2.444438|2.043335|3.055406|3.876171|3.663127|3.004906|1.932008|15.366059|0.042856|0.049403|0.063764|0.073774|0.064063|0.082376|0.078038|0.115712|0.115012|0.222369|0.171874|0.303299|0.500000|
|12.325554|1.757788|1.748780|1.941568|2.232343|2.255910|3.541562|2.777041|3.097181|5.187363|4.135648|5.525847|7.303212|9.093039|26.073141|9.407818|10.939733|7.441861|4.956223|3.956110|3.914329|3.044625|2.830390|2.349481|2.138211|3.015024|2.586582|4.860308|7.249729|3.379796|2.984209|1.963829|15.229288|0.044547|0.052612|0.068525|0.082883|0.067873|0.088021|0.076027|0.112812|0.096048|0.142374|0.181473|0.181029|0.204717|0.500000|
|9.223023|1.273722|1.281196|1.392977|1.526332|1.516014|2.253681|1.708054|1.824656|2.810602|2.200405|2.616124|3.033528|3.853846|6.600692|7.224958|13.462569|8.958616|17.753217|8.914556|5.624321|4.103544|3.308064|2.744493|2.666627|4.084518|3.748116|4.966300|5.667806|1.969683|1.828979|1.372855|10.703462|0.033488|0.038502|0.045792|0.049748|0.043719|0.051445|0.047289|0.060540|0.056416|0.072776|0.080685|0.107350|0.104498|0.122637|0.500000|
|8.676620|1.193949|1.213326|1.319208|1.424871|1.395555|2.034464|1.543470|1.607918|2.415663|1.833889|2.087053|2.336492|2.722301|4.522343|4.139122|7.002433|5.644928|8.957575|17.724877|8.899365|7.023028|4.867911|3.925033|3.930215|6.454285|6.679223|5.654015|4.964213|1.698441|1.626138|1.270000|9.798710|0.031966|0.036855|0.042728|0.045412|0.039924|0.045494|0.041596|0.050855|0.047088|0.057690|0.063690|0.074190|0.073649|0.091346|0.215552|0.500000|
|9.828149|1.369790|1.418804|1.566256|1.679125|1.601226|2.287687|1.756960|1.757398|2.579458|1.859018|2.022561|2.184718|2.326160|3.826654|2.973175|4.619131|3.810959|3.873879|4.835153|6.953332|8.890211|17.716078|8.914009|5.673740|6.753201|5.675979|6.609821|4.629500|1.797752|1.801063|1.442088|10.826099|0.037457|0.044457|0.051022|0.053469|0.045592|0.050043|0.044504|0.051940|0.046851|0.055051|0.060752|0.060368|0.062237|0.085439|0.090051|0.121044|0.500000|
|8.789652|1.207558|1.255019|1.368063|1.436802|1.367904|1.921318|1.466264|1.453335|2.089698|1.504056|1.602875|1.704140|1.789910|2.813685|2.177229|3.533017|2.615067|2.733274|3.312660|4.090015|5.640615|8.881118|17.734135|8.903857|7.764281|5.052173|3.721168|2.950301|1.471180|1.487125|1.252952|9.429339|0.033542|0.039064|0.043017|0.044131|0.038667|0.041319|0.037323|0.042107|0.038552|0.043785|0.047593|0.047365|0.048283|0.061073|0.067485|0.090879|0.213279|0.500000|
|7.770179|1.055123|1.087232|1.171110|1.226839|1.182189|1.665291|1.269164|1.273419|1.826103|1.335786|1.425887|1.525423|1.618620|2.511483|1.987794|3.320471|2.356275|2.557064|3.130373|3.605365|5.015974|5.671033|8.895294|17.709422|12.714389|5.915468|3.100553|2.540072|1.286614|1.284090|1.094542|8.348464|0.029143|0.033218|0.036338|0.037672|0.033660|0.036261|0.033070|0.037517|0.034604|0.038965|0.042729|0.043703|0.043638|0.053057|0.064833|0.090996|0.124177|0.213742|0.500000|
|8.114322|1.106822|1.124870|1.213194|1.296709|1.270664|1.833565|1.405895|1.452487|2.128440|1.604330|1.768178|1.962233|2.178526|3.511358|3.002796|5.074177|3.829347|4.662863|6.669601|7.003388|8.894094|5.679959|5.049977|5.919673|12.748563|17.708374|4.867064|3.895920|1.481862|1.434722|1.168475|9.037547|0.029812|0.033938|0.038530|0.041467|0.036861|0.041558|0.037682|0.045213|0.041355|0.048087|0.055003|0.059948|0.057845|0.071805|0.114463|0.211465|0.124149|0.109215|0.130054|0.500000|
|10.423541|1.456598|1.483506|1.631728|1.785076|1.741031|2.551333|2.013577|2.071312|3.065920|2.260330|2.492007|2.813728|2.997728|5.256712|4.078847|5.966286|5.643264|4.964446|5.653188|8.902628|7.033318|6.645360|4.645577|3.870295|5.332976|4.882353|17.721269|8.952145|2.059240|2.006473|1.561140|11.897511|0.038739|0.045465|0.054089|0.061567|0.051901|0.060279|0.051864|0.064546|0.055877|0.065779|0.080603|0.077523|0.076504|0.119169|0.107771|0.124096|0.208807|0.113220|0.089320|0.121807|0.500000|
|11.419011|1.610355|1.615074|1.780937|2.001055|1.995483|3.031210|2.426848|2.607040|4.022941|3.077629|3.578415|4.365154|4.753996|9.774426|6.851786|8.641455|8.879654|5.647593|4.964746|5.640616|4.118607|3.748367|2.970098|2.654414|3.756959|3.325466|8.974086|17.723979|2.608461|2.433430|1.766196|13.633269|0.041597|0.048770|0.060873|0.073919|0.061157|0.076523|0.064307|0.088611|0.073625|0.091336|0.126839|0.117398|0.112828|0.240111|0.124305|0.107734|0.113920|0.075560|0.064366|0.090810|0.217755|0.500000|
|18.411464|2.781150|2.664418|3.010590|3.813379|4.195673|7.735356|5.005411|5.731008|12.459435|7.182584|7.021340|4.851564|4.003341|4.750004|2.841397|4.636474|2.521914|2.198280|1.978838|1.976278|1.751544|1.735270|1.552230|1.429481|1.953813|1.570587|2.201568|2.520077|17.590615|8.957085|3.378196|26.070289|0.064643|0.076930|0.116518|0.130494|0.109836|0.127954|0.143626|0.144218|0.180877|0.236005|0.113849|0.093875|0.119844|0.104192|0.059442|0.050372|0.052118|0.042203|0.036914|0.043091|0.059509|0.076427|0.500000|
|21.150958|3.174638|2.881825|3.120622|3.942230|4.828068|9.596447|5.853828|7.102615|12.260791|6.976073|5.391126|3.940257|3.209417|3.816027|2.353555|3.920294|2.111727|1.867371|1.702078|1.706850|1.535955|1.524646|1.382310|1.283044|1.752230|1.395246|1.887618|2.123224|17.424567|8.881785|4.058740|33.996236|0.069113|0.076970|0.111176|0.133866|0.131428|0.143940|0.209425|0.145317|0.212430|0.158270|0.098946|0.079414|0.092561|0.081570|0.050693|0.043715|0.045392|0.037732|0.033381|0.038370|0.051586|0.064301|0.300863|0.500000|
|24.563686|4.048247|3.908121|4.639599|6.536430|7.281906|12.503712|5.713649|5.004988|7.682061|4.176743|3.762791|3.050763|2.671662|3.396855|2.149015|3.535500|2.006294|1.800573|1.675748|1.700353|1.552268|1.571649|1.431649|1.314467|1.771494|1.400028|1.869646|2.050473|8.889178|17.586569|5.137499|34.625949|0.090176|0.112404|0.194981|0.143682|0.127798|0.109759|0.130362|0.097914|0.111909|0.112445|0.077654|0.065675|0.077860|0.074853|0.048472|0.043245|0.047348|0.039534|0.034289|0.038035|0.051622|0.061370|0.214702|0.217419|0.500000|
|22.229641|3.643990|3.638203|4.508817|6.607084|6.665439|12.217576|7.040745|5.853224|9.577368|4.719136|4.302162|3.536486|3.035249|3.984177|2.462195|3.938985|2.325518|2.043695|1.903091|1.961282|1.775424|1.808870|1.627716|1.476300|1.982045|1.576863|2.205416|2.436572|8.933251|17.457892|4.511742|30.185842|0.084723|0.112932|0.235161|0.208175|0.143088|0.131358|0.133717|0.112601|0.115042|0.123048|0.090701|0.072719|0.086468|0.091110|0.054079|0.048453|0.055268|0.044952|0.038247|0.042565|0.061429|0.074445|0.220049|0.174448|0.300384|0.500000|
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