Version2.1 2021-01-12T06:24:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C[NH2+]Cc1c2ccccc2n(c1C(=O)[O-])Cc3ccc(cc3Cl)F)c4ccccc4 C09969069 RHF 6-31G(d) (6D,7F) C[C@@H](C[NH2+]Cc1c2ccccc2n(c1C(=O)[O-])Cc3ccc(cc3Cl)F)c4ccccc4 C01[X(C26H24Cl1F1N2O2)] 162 C1 532 Fc1ccc(c(c1)Cl)Cn1c(C(=O)[O-])c(c2c1cccc2)C[NH2+]C[C@@H](c1ccccc1)C Fc1ccc(c(c1)Cl)Cn1c(C(=O)[O-])c(c2c1cccc2)C[NH2+]C[C@@H](c1ccccc1)C C[C@@H](C[NH2+]Cc1c2ccccc2n(Cc3ccc(F)cc3Cl)c1C([O-])=O)c4ccccc4 InChIKey=IKPBLIZMYDDJBW-KRWDZBQOSA-N InChI=1S/C26H24ClFN2O2/c1-17(18-7-3-2-4-8-18)14-29-15-22-21-9-5-6-10-24(21)30(25(22)26(31)32)16-19-11-12-20(28)13-23(19)27/h2-13,17,29H,14-16H2,1H3,(H,31,32)/t17-/m0/s1 InChI=1/C26H24ClFN2O2/c1-17(18-7-3-2-4-8-18)14-29-15-22-21-9-5-6-10-24(21)30(25(22)26(31)32)16-19-11-12-20(28)13-23(19)27/h2-13,17,29H,14-16H2,1H3,(H,31,32)/t17-/m0/s1/f/h29H C[C@@H](C[NH2+]Cc1c2ccccc2n(c1C(=O)[O-])Cc3ccc(cc3Cl)F)c4ccccc4 C01[X(C26H24Cl1F1N2O2)] 162 C01 532 Fc1ccc(c(c1)Cl)Cn1c(C(=O)[O-])c(c2c1cccc2)C[NH2+]C[C@@H](c1ccccc1)C O=[C]([O])C1=[C]([C]2[C]([CH][CH][CH][CH]2)N1C[C]1[CH][CH][C]([CH][C]1Cl)F)C[NH2]C[C@@H]([C]1[CH][CH][CH][CH][CH]1)C C[C@@H](C[NH2]CC1=C(N(C[C]2[CH][CH][C](F)[CH][C]2Cl)[C]3[CH][CH][CH][CH][C]13)C([O])=O)[C]4[CH][CH][CH][CH][CH]4 InChIKey=MZBOBGCVLFLCFA-KRWDZBQOSA-N InChI=1S/C26H24ClFN2O2/c1-17(18-7-3-2-4-8-18)14-29-15-22-21-9-5-6-10-24(21)30(25(22)26(31)32)16-19-11-12-20(28)13-23(19)27/h2-13,17H,14-16,29H2,1H3/t17-/m0/s1 InChI=1/C26H24ClFN2O2/c1-17(18-7-3-2-4-8-18)14-29-15-22-21-9-5-6-10-24(21)30(25(22)26(31)32)16-19-11-12-20(28)13-23(19)27/h2-13,17H,14-16,29H2,1H3/t17-/m0/s1 3173.0533792891 -1816.0966876 1-A 22595.0740 118 414 532 |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| -104.82668 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2.6282 2.2233 1.8078 2.6290 2.8496 2.0850 1.5812 1.5619 1.6108 5.4051 1.8770 1.7822 1.6217 1.1588 1.8960 1.8623 1.7466 3.1103 2.5007 1.5919 1.7125 1.5272 1.3319 1.3992 3.4390 1.6937 1.9165 1.3182 1.4169 1.8354 1.9297 1.9249 1.8926 1.4275 1.4077 1.9477 2.3096 1.4209 1.1200 1.0815 1.1914 1.1853 1.9890 1.1535 2.0780 2.8579 7.5643 6.5000 7.3912 5.0859 5.3736 5.6116 6.0575 1.0895 7.1546 1.1318 1.0391 1.0868 1.0657 1.0931 1.0662 1.1006 1.0661 1.1084 1.1073 1.0879 1.0872 1.0894 1.0913 1.0922 1.1014 1.0956 1.0958 1.0990 1.0926 1.0946 1.0944 1.0946 1.0766 0.0007 0.0011 0.0014 0.0054 0.0039 0.0065 0.0064 0.0168 0.0372 0.0304 0.0310 0.0517 0.0639 0.1318 0.1070 0.0891 0.0869 0.1054 0.0665 0.0835 0.1060 0.4042 0.1824 0.2794 0.1930 0.3447 0.3902 0.3053 0.3106 0.5748 0.5825 0.3569 0.9527 0.5398 0.5460 0.5382 0.6977 0.4364 1.1535 0.6686 1.2208 1.0758 1.0985 1.2019 1.2286 1.1201 1.7168 1.8158 2.2120 1.6371 0.6745 1.5356 1.3046 1.6761 0.6750 1.3943 1.2770 0.9629 1.4076 2.4919 0.7897 1.3957 0.8632 0.6760 0.8116 1.3489 0.8357 3.6584 0.9351 0.9040 0.8942 1.5093 2.2488 4.2268 0.9888 0.9435 1.6452 1.2026 1.7648 1.8625 1.0034 1.4360 2.2143 2.0415 1.7426 1.5000 2.2597 2.4522 1.8619 1.4361 1.4406 1.5142 5.1600 1.8209 1.7834 1.6273 1.1689 2.0067 1.9825 1.8797 3.4613 2.8170 1.8321 2.0421 1.8419 1.6228 1.7801 4.4824 2.2320 2.5472 1.7853 1.9322 2.5662 2.7335 2.7566 2.7373 2.0845 2.0981 3.0238 3.6051 2.2252 1.7688 1.7186 1.8984 1.9028 3.2025 1.8790 3.4281 4.7524 13.0046 12.0071 13.7629 9.5466 10.3890 10.8526 11.7916 2.1894 15.5992 4.2862 6.2926 6.6843 6.6311 6.8572 6.6993 7.0319 6.8518 7.1691 7.1861 7.1792 7.2026 7.2396 7.2780 7.3036 7.3854 7.3705 7.3816 7.4465 7.4479 7.4981 7.5402 7.5800 8.9174 0.1837 0.3434 0.5717 1.2331 0.2086 1.7739 1.7079 0.5127 2.1799 4.4139 9.1347 2.9041 0.9380 3.0897 0.7922 8.3900 4.6492 2.8312 2.4865 3.5659 10.7345 26.4660 79.3707 11.0277 20.7948 5.2035 1.6045 0.7431 28.1326 41.6283 6.1569 0.0190 5.4546 25.5872 8.1507 4.3267 2.6651 0.5819 17.2283 15.7004 12.5028 0.4460 0.5804 0.6235 3.0118 11.5381 0.2131 5.9606 4.7635 15.2075 35.8825 3.6077 3.8425 16.2959 49.1067 30.8250 2.4748 30.9034 33.6623 23.3557 26.5043 30.4231 64.2284 0.1497 0.3155 2.9038 40.9648 82.7351 7.3863 2.9259 0.6301 6.7036 19.4195 1.9510 0.0806 0.1968 5.9506 1.2628 18.3963 28.7618 0.0561 6.4021 12.2404 29.2414 21.4524 1.8644 0.5918 0.4725 11.0502 16.8444 5.2256 19.8975 8.9625 2.8435 48.5367 2.0172 1.2438 11.2062 29.8946 84.6052 139.5435 344.0898 70.4896 203.5054 10.6551 9.5061 4.7267 234.3033 62.2756 88.5221 3.4732 11.2171 39.7670 81.0153 60.2089 6.3897 40.7486 95.8966 148.4512 92.2164 360.9616 16.7886 1.3684 22.8686 26.7463 11.3805 296.6122 27.7311 99.8456 103.0378 0.7282 47.5003 3.1437 11.3581 6.4281 96.8868 96.1192 739.0740 999.2363 29.5987 0.9915 2.6104 35.3983 44.6325 23.1872 15.1781 2.0754 15.9475 12.5561 10.0194 2.2853 22.7673 12.4159 3.7295 39.0563 41.2204 23.1046 4.0329 7.7447 0.5650 3.4777 28.7916 0.4878 1.4526 2.1601 6.3705 3.3717 2.0504 3.4239 6.7631 0.6324 0.7133 0.5839 2.8452 2.7717 1.6937 2.8121 1.6320 0.8289 1.4319 0.5895 1.2232 0.3667 1.3669 0.9202 0.8669 0.8527 1.2345 3.0064 1.1527 4.9697 4.4352 1.0206 0.1039 6.5694 0.4033 0.3081 1.1585 2.4078 0.7564 3.2149 0.6501 4.2505 3.0397 1.1423 0.3894 2.3664 0.5511 5.3525 4.4055 13.4232 0.8431 0.6202 2.6882 6.5004 14.0228 2.4575 1.5175 3.5547 4.0887 3.7449 2.8408 3.4717 1.8091 0.9631 2.3706 1.5053 3.7432 1.3201 14.8149 2.0374 0.9715 0.1850 3.1061 4.1861 38.4154 0.2554 0.6477 2.4547 9.3376 7.2031 23.4647 0.1910 1.0068 17.6275 3.2473 16.0106 0.8868 10.6015 17.2778 7.2756 4.7813 13.9720 4.0911 43.9832 1.9519 4.7667 5.4725 6.2812 2.7888 2.2851 5.5098 3.5001 6.2972 22.7241 17.7622 1.8722 6.0183 7.2202 39.4259 17.9647 19.3890 13.9796 10.6454 9.8754 37.5282 3.8209 18.1534 3.9594 14.5870 0.5092 32.9174 5.9472 2.6959 14.4472 18.1297 20.9123 25.0802 8.1944 0.3902 1.9516 142.1829 32.5741 10.0852 8.5726 27.2306 38.7949 21.2467 3.9379 12.9200 55.9929 115.8522 50.9046 18.7833 78.8399 52.7308 77.7010 52.3845 5.1580 62.3714 55.6253 20.2717 69.7714 90.4242 97.0257 40.9926 39.9919 212.7597 294.8844 92.6049 114.1974 90.6621 103.7703 24.0610 0.7485 0.7489 0.7420 0.7467 0.7302 0.7315 0.7500 0.7028 0.6350 0.7192 0.7444 0.7452 0.6910 0.6097 0.6853 0.5159 0.5489 0.7400 0.7225 0.6079 0.7489 0.5678 0.6257 0.4340 0.5988 0.7468 0.3685 0.5107 0.2415 0.3955 0.3517 0.7064 0.3866 0.6069 0.7499 0.2709 0.4680 0.7471 0.6241 0.6532 0.5831 0.5984 0.4676 0.7469 0.7160 0.7331 0.7474 0.3531 0.2302 0.7500 0.7003 0.7490 0.0909 0.0536 0.4674 0.6978 0.2366 0.2627 0.2797 0.7474 0.5360 0.6260 0.5061 0.7500 0.6650 0.6196 0.7485 0.1484 0.3954 0.5396 0.6576 0.5097 0.6941 0.0932 0.3969 0.7306 0.3911 0.2546 0.1868 0.0634 0.2879 0.7223 0.2702 0.2770 0.2666 0.2300 0.7090 0.4085 0.7498 0.7500 0.4946 0.7386 0.1422 0.7198 0.0926 0.5829 0.5452 0.5176 0.5237 0.2943 0.1556 0.6619 0.6214 0.4095 0.5783 0.2470 0.1146 0.1379 0.5593 0.2735 0.7364 0.7339 0.3596 0.7442 0.5388 0.6956 0.6985 0.4218 0.5577 0.2962 0.6048 0.7500 0.7434 0.7223 0.7469 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0.2056 0.2423 0.7173 0.4295 0.8482 0.8465 0.5290 0.8534 0.7003 0.8205 0.8225 0.5934 0.7161 0.4571 0.7537 0.8571 0.8528 0.8387 0.8551 0.6283 0.6363 0.8120 0.8493 0.2567 0.8172 0.8416 0.8562 0.8479 0.6350 0.7617 0.7711 0.1722 0.4263 0.1023 0.4957 0.1322 0.5919 0.1268 0.7384 0.0829 0.7413 0.7064 0.7510 0.7573 0.8487 0.8161 0.7412 0.5943 0.8425 0.3385 0.2063 0.5845 0.2887 0.4801 0.2752 0.3626 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 6 6 1 6 7 1 1 6 6 6 6 6 6 6 6 7 6 6 8 8 6 6 6 6 6 6 6 17 9 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 6583.7666 37122.6612 40252.8987 0.99999 0.00362 0.00108 -0.00363 0.99994 0.01051 -0.00104 -0.01051 0.99994 1 0.01316 0.00233 0.00215 0.27412 0.04862 0.04484 20.73 27.02 29.37 45.76 53.88 66.01 68.57 106.65 124.06 138.07 166.28 174.97 223.49 231.00 250.43 278.04 302.20 305.57 337.93 369.57 401.09 426.71 427.33 438.50 469.43 502.55 510.71 540.94 554.32 567.38 618.38 655.87 657.69 686.48 709.90 722.59 736.68 758.48 797.61 853.58 895.33 919.56 925.27 942.58 952.46 963.92 978.72 1052.94 1077.17 1087.33 1125.72 1140.71 1202.27 1205.75 1208.26 1216.36 1234.63 1237.68 1294.72 1305.61 1320.92 1346.74 1359.25 1379.52 1384.38 1402.78 1408.19 1422.42 1444.00 1497.80 1524.87 1551.05 1555.56 1568.52 1587.30 1588.07 1593.03 1598.26 1618.04 1622.05 1626.11 1627.36 1635.03 1652.00 1659.48 1707.39 1737.79 1738.82 1771.31 1786.40 1800.15 1817.39 1831.44 1846.22 1875.05 1877.66 1882.59 1928.34 1933.96 1944.56 1977.36 1989.44 2010.88 2046.89 2058.55 2069.08 2114.26 2139.97 2151.81 2160.96 2181.38 2188.92 2216.42 2230.91 2243.10 2254.22 2265.12 2288.31 2335.50 2341.87 2345.63 2355.58 2362.85 2366.14 2374.91 2378.44 2392.35 2407.50 2417.15 2457.72 2547.59 2557.79 2568.09 2606.28 2606.70 2615.21 2657.15 2767.75 3647.69 4612.73 4648.56 4675.71 4694.76 4698.61 4737.90 4752.04 4767.02 4775.14 4815.13 4824.62 4832.16 4840.65 4847.07 4853.75 4861.67 4865.01 4879.17 4893.79 4905.81 4920.09 4932.62 5394.69 0.483731 0.509928 0.510872 0.422859 -1815.612956 -1815.586760 -1815.585816 -1815.673829 2.951970D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE C[C@@H](C[NH2+]Cc1c2ccccc2n(c1C(=O)[O-])Cc3ccc(cc3Cl)F)c4ccccc4 C09969069 RHF 6-31G(d) (6D,10F) C1 450.151034 |X|Y|Z| 52.605249 32.822396 136.931950 61.835050 26 6 7 24 2 |36.858105| |12.403624|36.858105| |8.925225|17.554100|0.500000| |7.446070|12.406466|0.249578|36.858105| |6.257121|7.625642|0.198133|12.879575|53.358707| |5.652929|7.001513|0.216563|9.009535|24.172169|0.500000| |6.922683|6.913476|0.174343|9.202558|25.792524|0.313784|0.500000| |4.248388|4.930822|0.131339|7.559541|17.366505|0.265805|0.257851|36.858105| |3.587655|3.867634|0.108015|5.004938|10.606841|0.211737|0.202077|12.727169|36.858105| |3.040524|3.123144|0.085586|3.846575|7.154035|0.137664|0.150352|7.286523|13.259633|36.858105| |2.808203|2.832455|0.075529|3.470066|5.954249|0.109279|0.127763|5.767990|7.284805|13.599297|36.858105| |2.396564|2.377411|0.063917|2.789310|4.581342|0.086886|0.098837|4.092295|5.021815|7.971749|13.878362|36.858105| |2.214786|2.191289|0.060067|2.503558|4.120288|0.081229|0.088554|3.560084|4.564334|6.879207|7.892333|13.564448|36.858105| |2.312593|2.306421|0.064429|2.619969|4.428625|0.090344|0.094415|3.811325|5.283041|7.807236|6.752265|7.862864|13.866212|36.858105| |2.687872|2.728585|0.076784|3.179913|5.684888|0.117590|0.119741|5.120430|8.406759|13.622472|7.875463|6.911342|8.030145|13.633158|36.858105| |2.800016|2.894499|0.084166|3.312327|6.019051|0.134698|0.122904|5.164414|8.519725|8.460665|5.335828|4.631259|5.151311|7.585575|13.854786|53.358707| |3.320795|3.570588|0.105212|4.250890|8.389912|0.200809|0.160809|7.443777|13.940849|8.436516|5.226831|4.160521|4.180565|5.289635|8.537050|18.888798|36.858105| |3.411765|3.831185|0.120573|4.328228|7.958752|0.222576|0.143609|6.001311|7.358947|5.078471|3.729205|3.122436|3.143752|3.795178|5.146266|10.128574|12.465510|36.858105| |2.861683|3.162530|0.099371|3.438040|5.813169|0.149363|0.108409|4.422903|5.305087|4.175003|3.201160|2.800185|2.905666|3.543604|4.531470|8.962042|8.109618|15.726209|73.516695| |4.169565|4.993612|0.166971|5.591869|10.284398|0.355242|0.171039|6.563568|6.545798|4.454772|3.456832|2.861742|2.790651|3.216062|4.184269|7.215661|8.118186|15.169149|15.281801|73.516695| |2.463270|2.517301|0.074307|2.752168|4.718507|0.107222|0.096851|3.770598|5.214429|5.216124|3.898802|3.671946|4.290878|6.185848|7.631920|17.765324|7.494051|6.103121|11.601650|7.903633|36.858105| |2.096733|2.171085|0.063710|2.377099|3.909302|0.087135|0.078639|3.195440|4.157928|4.278255|3.421207|3.340418|3.960049|5.447775|5.874401|10.417158|5.372762|4.738018|9.656537|6.425495|12.529861|36.858105| |2.046779|2.172688|0.063979|2.405437|3.894246|0.087210|0.076078|3.252751|4.089291|4.012961|3.242403|3.084979|3.474136|4.442669|4.997486|8.615791|5.196501|4.885798|10.435819|6.608625|7.572253|13.641442|36.858105| |1.794047|1.904041|0.055686|2.092320|3.282436|0.072202|0.064148|2.722115|3.248178|3.249985|2.778894|2.710182|3.031724|3.658530|3.851031|5.996727|3.828695|3.690199|7.653362|5.334197|5.009565|7.845465|13.819178|36.858105| |1.638226|1.711567|0.049743|1.859187|2.891234|0.062831|0.057430|2.360038|2.792694|2.886100|2.543888|2.565855|2.942343|3.501580|3.455726|5.138746|3.206823|3.044013|6.138395|4.522897|4.432953|6.857639|8.038754|13.808551|36.858105| |1.655362|1.702742|0.049384|1.836805|2.880491|0.062431|0.058150|2.323683|2.793502|2.956463|2.609259|2.688788|3.195458|3.896178|3.673140|5.398930|3.220672|2.987392|5.931946|4.437102|4.953796|7.837613|6.894827|7.918047|13.887578|36.858105| |1.851671|1.891589|0.055043|2.043682|3.278145|0.071636|0.066784|2.637679|3.289592|3.507808|2.988727|3.058184|3.729733|4.895559|4.642716|7.114070|3.935203|3.541542|7.016724|5.114083|7.423949|13.736743|8.028749|6.905408|8.043712|13.723027|36.858105| |1.804885|1.799031|0.052017|1.913127|3.052840|0.065919|0.063730|2.390888|2.938458|3.204299|2.820279|2.976559|3.720132|4.750902|4.189189|6.030886|3.397197|3.040950|5.782624|4.558337|6.028090|6.937526|4.744124|4.224452|4.819055|7.129131|10.869889|448.794386| 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