Version2.0 2020-07-29T14:19:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)Cl)F C04163733 RHF 6-31G(d) (6D,7F) c1cc(ccc1[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)Cl)F C01[X(C18H13Cl1F4N2O3)] 117 C1 450 O=C1N[C@H](c2ccc(cc2)F)[C@H]([C@](N1)(O)C(F)(F)F)C(=O)c1ccc(cc1)Cl O=C1N[C@H](c2ccc(cc2)F)[C@H]([C@](N1)(O)C(F)(F)F)C(=O)c1ccc(cc1)Cl O[C@]1(NC(=O)N[C@@H]([C@H]1C(=O)c2ccc(Cl)cc2)c3ccc(F)cc3)C(F)(F)F InChIKey=DJBWFJHVCRDNDT-VBQJREDUSA-N InChI=1S/C18H13ClF4N2O3/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(20)8-4-9)24-16(27)25-17(13,28)18(21,22)23/h1-8,13-14,28H,(H2,24,25,27)/t13-,14+,17-/m0/s1 InChI=1/C18H13ClF4N2O3/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(20)8-4-9)24-16(27)25-17(13,28)18(21,22)23/h1-8,13-14,28H,(H2,24,25,27)/t13-,14+,17-/m0/s1/f/h24-25H c1cc(ccc1[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)Cl)F C01[X(C18H13Cl1F4N2O3)] 117 C01 450 O=C1N[C@H](c2ccc(cc2)F)[C@H]([C@](N1)(O)C(F)(F)F)C(=O)c1ccc(cc1)Cl O=C1N[C@H]([C]2[CH][CH][C]([CH][CH]2)F)[C@H]([C@](N1)(O)C(F)(F)F)C(=O)[C]1[CH][CH][C]([CH][CH]1)Cl O[C@]1(NC(=O)N[C@H]([C]2[CH][CH][C](F)[CH][CH]2)[C@H]1C(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(F)(F)F InChIKey=DJBWFJHVCRDNDT-VBQJREDUSA-N InChI=1S/C18H13ClF4N2O3/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(20)8-4-9)24-16(27)25-17(13,28)18(21,22)23/h1-8,13-14,28H,(H2,24,25,27)/t13-,14+,17-/m0/s1 InChI=1/C18H13ClF4N2O3/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(20)8-4-9)24-16(27)25-17(13,28)18(21,22)23/h1-8,13-14,28H,(H2,24,25,27)/t13-,14+,17-/m0/s1/f/h24-25H 2936.0217953478 -1879.9697229 1-A 11289.9840 106 344 450 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83916 -26.37025 -26.36775 -26.36585 -26.31897 -20.60707 -20.57568 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1.0219 2.9380 2.8216 1.4974 1.9836 2.2356 2.2476 3.2448 3.2306 1.1599 3.1107 2.7478 1.3217 3.0815 2.4877 8.2672 4.1644 2.1601 11.7281 1.6245 1.6841 2.1891 2.6673 4.4392 2.3099 2.5314 3.1892 2.8687 3.0958 3.3472 3.3381 3.7198 4.6209 11.4745 12.3737 9.9489 11.1034 27.4527 15.6553 6.9047 7.0649 7.3332 7.3669 7.4403 7.4460 7.4776 7.4897 7.5610 7.5617 9.3893 9.4779 10.4859 0.0376 0.0890 0.0776 0.1502 0.1648 0.0774 0.4998 0.3312 2.1366 0.6081 2.9483 4.9962 1.2652 2.5860 2.1246 0.7647 1.8357 4.0366 1.0688 70.2244 16.6472 31.8647 2.7040 9.4501 12.4016 3.8060 6.1882 2.1884 12.1249 1.2368 7.9346 53.6771 0.3841 94.7552 33.0027 4.7611 59.1125 60.5385 59.4370 4.0963 8.1369 6.9546 6.6833 13.7137 18.3961 15.2391 2.3699 10.9174 6.6764 26.7266 97.3624 0.6798 23.0741 0.8017 36.8235 13.0057 112.2149 20.9543 13.8862 1.6935 2.4451 15.6576 6.7105 9.1629 5.7865 1.2227 45.9969 9.2687 3.4369 45.0634 71.9648 60.7771 127.1301 52.8178 27.5898 81.2257 8.3186 11.4835 5.1812 141.2122 261.6882 200.7779 87.4193 250.4847 23.5909 5.8640 44.3146 8.0834 297.0229 26.7102 64.7521 103.8473 47.2788 16.4081 144.3466 84.0501 17.6867 104.8082 18.0949 8.7044 114.4586 60.0930 242.3538 871.1160 4.2251 5.6716 6.4577 3.3915 3.1823 1.4701 4.2148 3.4093 2.8284 5.2141 79.6295 58.8915 101.7109 3.8879 4.1235 3.1286 3.2778 2.0343 2.9839 1.6838 0.4123 1.0543 0.6757 0.5454 1.1340 0.9693 0.2193 1.2696 0.7052 2.2710 1.2439 3.6859 2.6263 1.8003 2.3723 1.0161 0.6678 2.2975 2.3858 0.7021 0.1470 1.2034 0.1114 0.6674 0.5479 1.0196 0.2357 1.5173 0.5731 1.7105 0.4452 2.3534 1.2732 3.3868 8.2446 3.4579 1.4255 0.6969 4.6331 0.5100 9.0661 8.9019 2.5860 1.8537 5.8644 10.6963 2.6628 6.9249 4.9051 1.2061 8.4547 5.6721 0.7019 2.4897 1.1217 0.4401 1.3019 0.1834 1.0420 0.7483 13.1360 1.2644 7.1690 17.3340 3.2004 12.7383 1.3095 4.3288 10.0737 3.9102 2.2229 9.1429 28.7829 2.2447 5.0454 4.4034 1.4234 0.7043 1.5360 9.4429 5.3817 4.8244 7.8827 5.0140 5.8457 1.3968 0.7843 1.4380 1.0914 2.7991 0.7751 4.4525 6.8986 170.3502 22.3453 54.1376 6.4675 36.8461 8.6282 30.1592 37.2619 44.5713 72.9636 91.7925 146.6597 47.7203 104.9302 76.1338 74.3251 108.9595 0.7409 0.7484 0.7444 0.7454 0.7368 0.7397 0.7311 0.7339 0.7499 0.7454 0.6786 0.5813 0.6947 0.7348 0.1356 0.6289 0.0995 0.6112 0.7424 0.6759 0.0712 0.7496 0.5582 0.3806 0.4972 0.6040 0.3140 0.5146 0.5257 0.5425 0.6032 0.2263 0.5492 0.7468 0.7361 0.6392 0.5326 0.2237 0.6499 0.7312 0.6821 0.6670 0.5705 0.4034 0.3587 0.0467 0.7391 0.1396 0.2183 0.2677 0.1135 0.1761 0.1093 0.6479 0.1019 0.1910 0.7436 0.0079 0.2182 0.7037 0.7458 0.5476 0.5086 0.2401 0.1647 0.6536 0.3654 0.2682 0.6047 0.1160 0.1307 0.7174 0.1186 0.4490 0.5929 0.1828 0.3526 0.2889 0.1753 0.2603 0.3327 0.1691 0.3475 0.7333 0.6629 0.5140 0.3199 0.5548 0.7440 0.7385 0.5320 0.6018 0.6354 0.4038 0.6627 0.4812 0.3993 0.6871 0.4555 0.7445 0.4525 0.5640 0.2438 0.6031 0.1674 0.3960 0.5909 0.7242 0.1694 0.7447 0.2565 0.1797 0.2062 0.1373 0.2892 0.2333 0.3205 0.8512 0.8561 0.8535 0.8541 0.8485 0.8504 0.8447 0.8465 0.8571 0.8541 0.8085 0.7352 0.8199 0.8471 0.2388 0.7722 0.1810 0.7587 0.8522 0.8066 0.1330 0.8569 0.7165 0.5513 0.6642 0.7531 0.4779 0.6795 0.6892 0.7034 0.7525 0.3691 0.7090 0.8551 0.8480 0.7799 0.6951 0.3656 0.7878 0.8447 0.8110 0.8002 0.7265 0.5749 0.5280 0.0892 0.8500 0.2451 0.3584 0.4223 0.2039 0.2995 0.1971 0.7863 0.1850 0.3207 0.8529 0.0157 0.3582 0.8261 0.8544 0.7077 0.6743 0.3872 0.2828 0.7905 0.5352 0.4229 0.7537 0.2078 0.2312 0.8355 0.2120 0.6197 0.7444 0.3091 0.5214 0.4483 0.2983 0.4131 0.4993 0.2893 0.5158 0.8462 0.7973 0.6790 0.4847 0.7137 0.8532 0.8496 0.6945 0.7514 0.7771 0.5753 0.7971 0.6497 0.5707 0.8146 0.6259 0.8535 0.6231 0.7212 0.3921 0.7524 0.2867 0.5673 0.7428 0.8400 0.2896 0.8537 0.4083 0.3047 0.3419 0.2415 0.4486 0.3783 0.4854 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 6 6 6 6 6 6 6 1 6 1 6 7 6 8 7 6 9 9 9 8 6 8 6 6 6 6 6 6 17 9 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10459.3278 12591.7612 19974.1858 0.99966 -0.02580 0.00264 0.02579 0.99967 0.00082 -0.00266 -0.00075 1.00000 1 0.00828 0.00688 0.00434 0.17255 0.14333 0.09035 20.22 39.44 49.90 70.08 79.96 96.38 115.11 140.27 152.41 168.71 209.19 240.35 276.15 315.09 322.29 344.22 392.98 416.73 426.95 478.25 492.18 495.06 520.14 581.23 608.90 618.73 654.31 656.38 660.84 673.45 756.91 772.94 798.70 831.27 834.22 851.57 860.56 875.04 904.13 937.81 986.23 996.21 998.30 1052.10 1105.31 1124.09 1154.33 1167.57 1192.62 1233.04 1241.54 1313.08 1346.33 1348.03 1364.55 1367.25 1385.77 1416.53 1480.23 1557.08 1564.19 1588.76 1589.51 1601.62 1603.46 1615.94 1627.70 1679.71 1710.00 1727.30 1742.05 1764.41 1829.42 1837.14 1847.72 1855.43 1865.23 1889.88 1905.32 1928.18 1974.28 2002.77 2003.43 2023.11 2069.26 2087.73 2115.02 2132.54 2154.58 2193.70 2216.80 2246.51 2254.46 2295.87 2337.11 2362.20 2407.69 2443.27 2537.27 2579.60 2590.29 2620.92 2853.70 2856.27 4725.76 4782.34 4861.37 4871.17 4893.84 4894.66 4896.13 4899.40 4926.67 4929.17 5532.91 5557.67 5876.66 0.315649 0.338096 0.339041 0.261014 -1879.654074 -1879.631627 -1879.630682 -1879.708709 2.617038D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE c1cc(ccc1[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)Cl)F C04163733 RHF 6-31G(d) (6D,10F) C1 416.055083 |X|Y|Z| 75.780564 67.747106 30.945359 54.160338 19 6 7 17 2 |36.858105| |13.776819|36.858105| |8.020535|13.810631|36.858105| |6.873293|7.903546|13.842530|36.858105| |7.965076|6.874043|8.021482|13.746787|36.858105| |13.683750|7.885768|6.898796|7.886081|13.718141|36.858105| |7.503153|4.994009|4.448233|5.004769|7.550388|12.522054|36.858105| |5.606759|4.196820|4.022294|4.805404|7.374444|8.945454|17.624185|0.500000| |5.868640|4.235146|3.757357|4.061754|5.439203|7.482485|12.335018|0.248226|36.858105| |6.458402|4.573310|3.833806|3.901902|4.899685|6.948288|8.910611|0.175811|17.661836|0.500000| |4.163951|3.226388|2.915137|3.120439|3.947477|4.915944|7.611426|0.192090|12.334259|0.249507|36.858105| |4.114593|3.170462|2.788290|2.897052|3.569397|4.555065|6.751549|0.162447|7.908856|0.204254|13.317226|53.358707| |4.683193|3.516281|3.042946|3.139781|3.894994|5.141495|7.602161|0.176599|6.667720|0.175838|7.697710|18.816644|36.858105| |3.914565|3.102208|2.704135|2.745986|3.267641|4.088981|5.295878|0.131697|4.702889|0.128686|5.369742|11.540680|15.890529|73.516695| |6.537015|4.493547|3.832208|4.020300|5.300635|7.837317|13.106449|0.252819|7.825896|0.197954|6.846751|11.225879|14.055875|15.052847|53.358707| |3.387194|2.766913|2.515588|2.635870|3.157938|3.738781|4.893260|0.126080|7.431922|0.192779|12.414623|10.920033|5.158584|7.342228|6.189309|36.858105| |3.118317|2.623633|2.450929|2.606216|3.090733|3.489979|4.328785|0.116437|6.398651|0.160334|8.069344|7.306344|3.981660|5.848138|5.138880|14.504275|97.533100| |2.831130|2.369365|2.175074|2.273084|2.673213|3.084774|3.939612|0.105460|5.133992|0.134400|8.150532|9.599639|4.688552|7.156692|5.321128|14.340626|20.099205|97.533100| |3.472653|2.855351|2.531776|2.570028|2.996612|3.607285|4.420547|0.108327|6.506811|0.204461|8.027041|9.349266|4.787674|7.029943|5.792341|14.447342|20.120454|20.069014|97.533100| |3.573132|2.877541|2.711763|3.004463|3.825798|4.396913|6.573660|0.203976|8.004570|0.161269|13.729299|10.998755|6.081004|8.261695|7.770805|8.061699|15.776810|15.550408|12.121039|73.516695| |4.922207|3.934927|3.752854|4.245037|5.572444|6.333675|7.604111|0.198519|12.379694|0.243503|7.356894|6.809976|4.386555|6.111334|6.861341|6.053404|14.929721|9.818668|11.844244|11.665822|36.858105| |4.280909|3.567461|3.589517|4.298660|5.749868|5.748353|6.764028|0.211467|8.070760|0.164107|6.060133|5.896382|3.946333|5.646096|6.201210|4.944174|12.489162|8.744819|9.347160|11.644369|15.971082|73.516695| |4.355592|3.743425|3.573670|3.840377|4.510912|4.910284|5.071112|0.129186|7.208776|0.194552|5.197557|5.364196|3.478780|5.088618|5.236462|5.153096|13.574502|8.600811|11.345693|8.073524|12.699264|14.484659|36.858105| |3.560727|3.261657|3.288937|3.605340|4.019064|3.992158|3.954296|0.106836|4.903133|0.129388|3.931394|4.243705|2.825490|4.267709|4.226183|3.953211|10.710910|7.115225|8.558337|6.632711|7.719539|12.370145|13.660143|36.858105| 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|2.467940|2.438313|2.393935|2.373771|2.401576|2.448911|2.357013|0.061927|2.729490|0.079984|2.422118|2.918844|1.982271|3.164214|2.834854|2.605266|6.532197|5.085984|6.262219|3.970571|3.170499|5.100621|4.223058|4.782644|7.045552|10.957235|7.054940|4.778184|448.794386| |5.314821|8.170489|14.345223|8.171874|5.312027|4.658479|3.395379|0.087623|2.997664|0.085415|2.430087|3.188284|2.526392|4.092823|4.142679|2.158676|4.774812|4.271467|4.921033|4.062559|3.040602|5.233380|3.001156|2.865742|2.668094|2.596432|2.690461|2.894764|18.260613|97.533100| |17.723217|8.966577|5.690279|4.952774|5.654973|8.899443|6.953103|0.140867|5.928267|0.199166|4.388343|6.253653|5.315203|7.910421|9.648147|3.603762|7.202404|6.784819|8.614825|6.387010|4.586827|6.893152|4.126709|3.304617|2.891053|2.954262|3.484013|4.287210|19.403178|9.628984|0.500000| |8.858832|17.742884|8.957073|5.646348|4.954818|5.608461|4.063780|0.096227|3.624637|0.111478|2.881163|3.933564|3.183403|5.133037|5.268784|2.543477|5.407064|4.965959|6.029202|4.543505|3.354040|5.385218|3.301751|2.909976|2.690806|2.758070|3.077073|3.416468|19.032090|16.720878|0.214254|0.500000| |4.954513|5.644553|8.965285|17.744557|8.851370|5.610585|4.075514|0.113827|3.437869|0.090842|2.751765|3.465185|2.723325|4.305839|4.576787|2.370836|5.356152|4.668307|5.164700|4.831180|3.706165|6.929176|3.422262|3.372039|2.952944|2.682367|2.700054|3.012857|18.218986|16.706702|0.107562|0.124630|0.500000| |5.656282|4.953609|5.690718|8.950915|17.730629|8.920773|7.024238|0.226976|5.217286|0.123352|3.974350|4.755894|3.734724|5.585248|6.663454|3.162372|7.101749|6.086376|6.537266|7.288738|5.676756|11.751864|4.391360|4.057749|3.237419|2.870414|2.969899|3.570466|18.586802|9.622345|0.124189|0.107574|0.213948|0.500000| |3.415210|2.740489|2.438204|2.516765|3.012857|3.681719|5.010739|0.127528|5.719957|0.152959|9.083471|25.989064|9.582099|14.168919|8.168150|7.462746|11.261089|18.057178|14.603100|12.075116|4.105208|6.509246|3.402505|2.777511|2.405272|2.406932|2.770575|3.387276|16.109906|4.706191|0.105451|0.070714|0.062463|0.082690|0.500000| |6.364570|4.582353|3.935429|4.089699|5.219768|7.229853|9.038690|0.206635|5.680463|0.148797|5.073117|8.146560|9.646684|14.020484|26.020833|3.679160|7.107978|7.382732|7.872995|8.125312|4.151549|6.942864|3.308278|2.767975|2.365406|2.307863|2.584335|3.139010|15.455958|7.067646|0.185647|0.110155|0.095280|0.132393|0.134171|0.500000| |3.115490|2.561542|2.414872|2.640494|3.261479|3.691913|5.186621|0.157837|5.917981|0.131773|9.848215|10.405387|5.728212|8.296208|6.772844|7.319703|13.931985|17.101069|11.217615|35.667480|4.978120|8.877650|3.769945|3.199670|2.651040|2.503100|2.739336|3.360268|16.482846|4.654844|0.088236|0.064211|0.067130|0.096470|0.203584|0.114953|0.500000| |3.358684|3.092026|3.216691|3.676041|4.143070|3.910019|3.900965|0.110533|4.583855|0.115099|3.770365|4.065307|2.740719|4.156319|4.127274|3.667533|9.914635|6.779952|7.629917|6.735887|7.264489|14.146621|8.941628|17.767588|8.948441|5.671818|4.959427|5.664847|31.645917|6.320816|0.085211|0.075844|0.098108|0.122336|0.074139|0.075850|0.090145|0.500000| |2.690612|2.616527|2.694872|2.858674|2.953867|2.858428|2.758974|0.075229|3.178340|0.087138|2.753903|3.169737|2.153212|3.375185|3.152515|2.852506|7.504269|5.484061|6.372039|4.730203|4.136955|7.116827|5.619944|8.913734|17.753308|8.915864|5.639667|4.953102|53.844259|5.622828|0.070252|0.067406|0.077644|0.082423|0.059555|0.059195|0.066461|0.214685|0.500000| 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