Version2.0 2020-07-30T03:25:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc(c(c3)Cl)Cl C16579888 RHF 6-31G(d) (6D,7F) C[C@@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc(c(c3)Cl)Cl C01[X(C17H14Cl2N4O4S1)] 120 C1 460 O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@@](C1=O)(C)c1ccc(c(c1)Cl)Cl O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@@](C1=O)(C)c1ccc(c(c1)Cl)Cl C[C@]1(NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O)c3ccc(Cl)c(Cl)c3 InChIKey=WWUGLQISQUYRMF-KRWDZBQOSA-N InChI=1S/C17H14Cl2N4O4S/c1-17(8-2-3-10(18)11(19)6-8)15(26)23(16(27)22-17)7-12(24)21-14-9(13(20)25)4-5-28-14/h2-6H,7H2,1H3,(H2,20,25)(H,21,24)(H,22,27)/t17-/m0/s1 InChI=1/C17H14Cl2N4O4S/c1-17(8-2-3-10(18)11(19)6-8)15(26)23(16(27)22-17)7-12(24)21-14-9(13(20)25)4-5-28-14/h2-6H,7H2,1H3,(H2,20,25)(H,21,24)(H,22,27)/t17-/m0/s1/f/h21-22H,20H2 C[C@@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc(c(c3)Cl)Cl C01[X(C17H14Cl2N4O4S1)] 120 C01 460 O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@@](C1=O)(C)c1ccc(c(c1)Cl)Cl O=C(N[C]1SC=[CH][C]1C(=O)N)CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl C[C@]1(NC(=O)N(CC(=O)N[C]2SC=C[C]2C(N)=O)C1=O)[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 InChIKey=WWUGLQISQUYRMF-KRWDZBQOSA-N InChI=1S/C17H14Cl2N4O4S/c1-17(8-2-3-10(18)11(19)6-8)15(26)23(16(27)22-17)7-12(24)21-14-9(13(20)25)4-5-28-14/h2-6H,7H2,1H3,(H2,20,25)(H,21,24)(H,22,27)/t17-/m0/s1 InChI=1/C17H14Cl2N4O4S/c1-17(8-2-3-10(18)11(19)6-8)15(26)23(16(27)22-17)7-12(24)21-14-9(13(20)25)4-5-28-14/h2-6H,7H2,1H3,(H2,20,25)(H,21,24)(H,22,27)/t17-/m0/s1/f/h21-22H,20H2 3009.4663824101 -2485.7213726 1-A 17310.5490 113 347 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83354 -104.83218 -91.98394 -20.56744 -20.55801 -20.54849 -20.53917 -15.63063 -15.61890 -15.60870 -15.59512 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2.3956 0.7755 1.7845 2.6314 1.1150 0.8259 1.1790 1.2943 3.6996 0.9654 2.1144 4.0948 2.1457 4.1104 1.4762 1.1037 2.3567 2.4305 1.8449 3.3149 2.5910 2.8532 2.3090 3.0802 3.7399 3.5884 1.8438 2.7994 2.6456 3.6109 3.7951 2.9208 2.2645 2.1975 2.0600 6.3432 6.2796 1.7368 1.7025 3.8079 7.1785 12.2281 4.6879 10.4938 2.4867 12.9459 23.4323 27.1045 27.8190 6.3460 6.6903 7.0394 7.1692 7.2208 7.4209 7.4348 7.5547 7.5618 7.6865 8.9569 9.1233 9.6093 10.2632 0.5123 0.6631 0.2264 1.2742 0.5831 9.5430 1.1040 1.2431 6.6414 6.2239 1.3363 2.8788 1.1586 1.5825 1.9976 1.3624 6.4913 3.7108 0.2387 30.2296 12.8143 2.3047 55.6839 61.6969 121.2330 27.1423 0.5268 12.4868 0.6762 9.8841 51.0619 146.5139 8.2525 8.6758 2.5510 37.3335 25.1819 11.5655 7.0387 20.7765 18.3476 5.3363 2.2187 5.6104 59.8477 16.5469 5.4349 17.8562 2.4434 5.8709 31.5550 134.9944 23.0619 12.8176 12.6193 41.5218 63.6237 0.6144 30.6787 4.5651 11.5105 16.0857 1.2992 12.5104 1.3912 18.0868 0.2443 44.0713 41.7905 14.6975 2.6539 10.4188 4.3357 2.2806 51.8687 10.9619 15.7159 33.2376 71.9074 72.7816 34.1984 350.6121 203.4901 24.3102 254.1937 56.4818 40.1912 7.5117 131.8711 17.8903 38.5735 87.6553 87.7787 636.6816 3.5355 17.8058 64.4883 187.3789 11.2657 735.0308 3.5915 231.8430 372.6124 212.3248 1028.7873 155.8282 22.0012 14.4614 30.0819 12.6872 0.0191 12.1378 1.7052 2.5030 0.2881 2.5459 214.6368 83.8117 79.2054 54.0079 3.7159 3.6594 3.3123 0.7056 1.1381 1.1685 2.4368 1.2523 0.6054 0.3523 0.2864 1.5716 1.5165 1.1178 0.4956 1.1515 1.7898 0.4408 0.3012 1.3506 1.9266 0.2168 0.9500 1.3603 1.9684 1.5152 0.7295 1.7800 3.9252 1.9706 1.3983 2.0205 1.2624 4.6609 2.5420 4.5682 4.1013 1.2188 3.6327 1.3032 7.3499 1.2161 2.3785 9.7819 2.1796 11.5817 5.8389 3.1844 0.7226 1.6576 1.9802 1.7189 1.4335 9.7547 6.2058 4.3492 3.7250 1.6975 1.6919 3.8217 4.3706 1.6020 0.8844 0.8610 4.5035 5.9967 0.5140 3.4669 8.2174 8.1344 6.4017 8.9745 2.8506 5.9795 7.6420 1.8242 3.4828 5.4482 1.9067 9.5553 6.0017 7.7659 0.7256 0.1727 8.2784 11.5539 0.7224 29.1519 15.4932 2.7663 2.8543 10.1478 67.7814 39.2552 13.0282 11.3680 1.1997 48.2753 6.2830 5.6256 47.5560 7.2418 12.3340 27.0868 0.5257 14.8700 119.9734 65.4926 86.4740 39.6774 36.9930 90.5821 58.7717 88.4845 43.2984 137.4070 60.2393 126.6310 73.0476 49.8092 0.7429 0.7484 0.7499 0.7459 0.7454 0.7483 0.7487 0.7500 0.7460 0.7447 0.3565 0.6377 0.7492 0.6635 0.7013 0.5177 0.3966 0.7471 0.2473 0.1913 0.2761 0.4155 0.4091 0.7280 0.4310 0.5116 0.6470 0.5564 0.2414 0.5856 0.6217 0.6103 0.4095 0.3882 0.1793 0.6804 0.2991 0.7476 0.5234 0.6675 0.7129 0.6946 0.2054 0.1473 0.4971 0.0995 0.3029 0.5128 0.7473 0.7479 0.5472 0.6727 0.4084 0.1179 0.1711 0.4948 0.1234 0.5941 0.7037 0.7237 0.4619 0.3759 0.7435 0.6217 0.5463 0.0846 0.5737 0.7372 0.1171 0.6332 0.7055 0.2626 0.6952 0.1420 0.1435 0.1992 0.7228 0.7495 0.3624 0.4070 0.0691 0.6518 0.6345 0.4598 0.5739 0.7068 0.7145 0.3248 0.5451 0.5434 0.5502 0.5768 0.1047 0.1939 0.7473 0.7481 0.7384 0.6611 0.3869 0.1798 0.5670 0.6496 0.1924 0.3077 0.3990 0.2720 0.0384 0.0440 0.7452 0.7454 0.7314 0.4233 0.4716 0.1734 0.2251 0.2239 0.1383 0.1721 0.2583 0.7466 0.8525 0.8561 0.8571 0.8545 0.8542 0.8560 0.8563 0.8571 0.8545 0.8537 0.5257 0.7788 0.8567 0.7977 0.8244 0.6822 0.5680 0.8553 0.3965 0.3211 0.4327 0.5870 0.5807 0.8426 0.6024 0.6769 0.7857 0.7149 0.3889 0.7386 0.7668 0.7580 0.5810 0.5593 0.3040 0.8098 0.4605 0.8556 0.6871 0.8006 0.8324 0.8197 0.3408 0.2568 0.6641 0.1809 0.4650 0.6780 0.8554 0.8558 0.7073 0.8043 0.5799 0.2110 0.2921 0.6620 0.2198 0.7454 0.8261 0.8397 0.6319 0.5464 0.8529 0.7667 0.7066 0.1560 0.7291 0.8487 0.2096 0.7754 0.8273 0.4159 0.8202 0.2487 0.2510 0.3322 0.8391 0.8568 0.5320 0.5785 0.1293 0.7892 0.7764 0.6300 0.7293 0.8282 0.8335 0.4904 0.7056 0.7042 0.7098 0.7316 0.1896 0.3248 0.8554 0.8559 0.8495 0.7960 0.5579 0.3049 0.7237 0.7876 0.3228 0.4706 0.5704 0.4277 0.0740 0.0843 0.8540 0.8541 0.8448 0.5948 0.6409 0.2955 0.3675 0.3658 0.2430 0.2936 0.4105 0.8549 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 6 6 6 8 7 6 8 7 6 6 8 7 6 6 6 6 16 6 8 7 6 6 6 6 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 7730.5395 26932.0039 30708.7036 0.99985 -0.01668 0.00414 0.01663 0.99979 0.01231 -0.00434 -0.01224 0.99992 1 0.01120 0.00322 0.00282 0.23346 0.06701 0.05877 13.75 19.29 22.41 44.22 72.53 78.84 111.10 116.46 136.19 160.73 170.59 210.06 233.40 244.03 307.72 310.17 319.58 364.52 377.01 397.23 415.05 426.37 446.02 461.42 468.24 485.33 535.28 559.82 599.83 613.97 663.73 670.61 715.41 721.04 774.38 782.74 801.23 826.39 849.06 889.82 935.94 946.54 977.53 987.50 1032.70 1064.04 1088.83 1110.79 1122.54 1124.04 1140.87 1148.90 1161.19 1206.28 1220.66 1267.13 1271.04 1301.51 1360.64 1377.37 1410.60 1468.89 1470.93 1476.90 1548.81 1574.51 1583.62 1624.58 1630.46 1710.67 1733.22 1736.69 1773.18 1801.37 1822.39 1842.34 1855.02 1865.92 1879.58 1899.01 1978.43 2018.59 2029.94 2036.31 2141.88 2165.57 2214.71 2218.97 2232.78 2247.16 2256.63 2298.74 2316.87 2327.31 2352.70 2361.08 2379.82 2479.67 2527.40 2532.89 2589.78 2590.46 2745.23 2855.44 2870.67 2955.18 4635.58 4707.78 4731.00 4782.34 4787.23 4887.83 4892.25 4924.94 4930.94 4956.15 5397.39 5529.32 5591.34 5716.82 0.324860 0.349431 0.350375 0.265348 -2485.396513 -2485.371942 -2485.370997 -2485.456024 2.851820D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE C[C@@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc(c(c3)Cl)Cl C16579888 RHF 6-31G(d) (6D,10F) C1 440.011282 |X|Y|Z| 56.110896 34.231108 113.975151 60.268832 19 6 7 16 15 3 1 |36.858105| |12.395539|36.858105| |7.592201|12.406670|36.858105| |6.197504|7.810644|16.034635|73.516695| |5.675282|8.156254|13.942650|14.856533|53.358707| |5.652415|8.106147|8.326668|9.872493|18.659745|36.858105| |4.318919|5.439146|5.562784|7.497513|11.308153|16.007036|73.516695| |7.730564|13.140745|8.309547|9.804639|11.779480|14.034831|14.771652|53.358707| |4.061647|5.112921|7.702995|11.733182|18.085674|7.681995|11.784589|7.263936|36.858105| |3.366856|4.318578|5.858212|9.544827|10.637675|5.886905|9.643790|6.130522|12.495696|36.858105| |3.422930|4.598531|5.839217|9.277241|9.594890|5.868033|9.329138|6.535177|7.968184|15.956448|73.516695| |2.756766|3.323121|4.253818|7.379732|7.104983|4.276378|7.475417|4.677057|7.904418|14.018750|15.014674|53.358707| |2.361681|2.806337|3.399040|5.988309|5.323286|3.415239|6.050542|3.931168|5.088142|7.805261|11.914481|18.804718|36.858105| |2.046434|2.355789|2.785061|4.971700|4.267835|2.801116|5.036811|3.288310|3.947879|5.150398|8.048967|10.665628|13.928544|36.858105| |1.840440|2.107414|2.418931|4.323778|3.605730|2.427937|4.358096|2.931722|3.148079|4.005548|6.804325|7.106993|8.200522|13.206091|36.858105| |1.898731|2.206807|2.503944|4.448316|3.690720|2.508971|4.463388|3.068235|3.130662|4.113866|7.488397|6.774225|7.717619|8.211621|14.248530|36.858105| |2.278982|2.748604|3.184837|5.571047|4.767464|3.188391|5.575948|3.836892|4.080461|6.045738|11.946284|9.455668|11.009827|7.390257|7.440952|10.994703|388.023441| |1.969011|2.213196|2.621086|4.704752|4.034641|2.642177|4.795047|3.087497|3.781353|4.436937|6.645015|8.828202|7.649518|12.892651|7.308216|5.102219|33.855184|36.858105| |2.125835|2.373646|2.866477|5.152767|4.487506|2.878564|5.217605|3.307990|4.382199|4.817811|6.830330|9.590760|6.662224|8.069928|5.154366|4.073438|29.692359|15.707620|73.516695| |1.729562|1.912808|2.211296|3.976208|3.338575|2.235541|4.075546|2.665095|2.990978|3.379696|5.292752|6.058828|5.179570|7.885572|6.450165|4.464433|27.250461|14.084205|15.198804|53.358707| |7.489432|12.443568|7.559057|11.109050|7.503975|5.473588|7.413206|10.449903|4.051815|3.832512|7.753123|4.118638|2.671525|2.247859|2.062998|2.207499|19.586569|2.069258|3.854696|2.457719|36.858105| |5.207563|7.477943|5.370239|8.037135|6.272539|4.986575|7.215626|9.191643|3.584890|3.590844|7.576026|3.915275|2.613312|2.200622|2.055384|2.236548|19.897897|1.997498|3.661538|2.388273|13.742985|36.858105| |3.974075|4.987719|4.042541|6.546622|4.812145|3.689771|5.646955|6.168495|2.946068|3.046226|6.406394|3.457057|2.384993|2.040523|1.948380|2.143530|18.686735|1.841732|3.330042|2.229270|7.919962|13.772290|36.858105| |3.746097|4.407101|3.753856|6.463935|4.320673|3.156428|4.840006|5.110344|2.709123|2.785925|5.718331|3.227097|2.241235|1.940774|1.861953|2.038839|17.455176|1.761319|3.183676|2.143767|6.823331|7.931124|13.784673|36.858105| |4.375444|5.001538|4.320193|7.794772|4.672423|3.271056|4.898888|5.299679|2.898215|2.899485|5.806541|3.343435|2.281473|1.975821|1.870438|2.020272|17.279328|1.812090|3.311834|2.195921|7.898153|6.892326|7.972634|13.725939|36.858105| |6.234562|7.537603|6.081886|10.779427|5.973982|4.077076|5.823063|6.881683|3.499826|3.356989|6.635529|3.752167|2.478619|2.119828|1.964265|2.097391|18.222401|1.959580|3.636879|2.347091|13.712401|7.982852|6.914790|7.937925|13.777347|36.858105| |3.486185|3.664430|3.415008|6.529653|3.793379|2.605789|4.009618|4.026535|2.462909|2.460694|4.774624|2.943054|2.037099|1.804029|1.722874|1.844365|15.291783|1.671736|3.047665|2.050265|4.775536|4.235649|4.757690|6.974537|10.984496|7.102687|448.794386| |2.815081|3.146047|2.817347|4.952317|3.381624|2.475589|3.936870|3.839693|2.210223|2.305396|4.661079|2.765701|1.971411|1.743039|1.706809|1.876455|15.568884|1.582494|2.827677|1.954755|4.210433|4.781500|7.088890|10.991972|6.967111|4.747783|47.560285|448.794386| |17.567747|8.801068|6.992803|10.177091|7.983308|5.869128|8.180265|9.727388|4.260549|3.365824|5.865294|3.796889|2.357596|2.058446|1.832313|1.866497|15.792462|2.012392|3.913648|2.405096|5.473946|4.204383|3.309875|3.108529|3.527647|4.683549|23.633773|19.541306|0.500000| |17.567913|8.818535|5.516043|8.288074|6.171040|4.863027|6.983764|9.345158|3.404798|2.933493|5.386760|3.329411|2.138927|1.871071|1.704071|1.765617|14.911618|1.796861|3.415178|2.170645|6.849072|5.248669|4.079300|3.795007|4.280921|5.708734|27.269920|23.088754|0.300236|0.500000| |17.624484|8.758679|6.853856|11.632173|6.664629|4.527080|6.378790|7.628772|3.739765|3.159070|5.683912|3.587897|2.279083|1.990048|1.796837|1.850516|15.653868|1.919517|3.679685|2.303984|6.789805|4.652888|3.777118|3.779255|4.689119|6.815202|31.398331|22.976811|0.301235|0.301120|0.500000| |6.891981|8.803044|5.869497|7.722930|8.307202|9.357129|13.077484|26.056520|4.286843|3.730093|7.034950|4.053448|2.565520|2.188564|1.975522|2.065062|17.967402|2.068175|3.915190|2.463671|6.361745|6.179357|4.323621|3.539846|3.571139|4.427903|22.097522|21.848166|0.181345|0.195618|0.139197|0.500000| |3.659094|4.363711|5.769604|8.823695|12.611369|7.224152|13.047089|6.618233|17.618568|8.877438|10.973398|9.683870|4.754265|3.863948|3.059287|2.977394|26.514035|3.857191|8.155828|4.178249|3.473511|3.167348|2.634065|2.408227|2.536811|3.002471|17.514107|16.070601|0.110138|0.087492|0.092364|0.113929|0.500000| |3.941382|4.665275|7.241833|12.979168|12.619814|5.737324|8.828149|6.108160|17.613521|8.882156|11.011268|9.644938|4.749610|3.848427|3.057955|2.984593|26.638896|3.817327|8.100355|4.121298|3.764355|3.242443|2.729923|2.588220|2.835430|3.423328|19.918811|17.110202|0.115751|0.090607|0.105197|0.102692|0.300598|0.500000| |2.652842|3.094466|3.953081|6.959912|6.588555|3.967016|7.039876|4.339989|7.524821|9.247115|10.777163|25.861277|9.532677|7.450059|4.816248|4.303682|37.537844|7.591927|17.667986|6.750619|2.764597|2.595059|2.296419|2.163749|2.262100|2.545573|16.233945|14.991485|0.076005|0.065270|0.070801|0.077641|0.207531|0.206334|0.500000| |1.673616|1.887703|2.140796|3.841346|3.159858|2.147284|3.867121|2.620034|2.714568|3.296082|5.601173|5.627008|5.705270|8.544613|17.750945|8.989225|37.694449|6.484585|8.193337|9.343455|1.850102|1.842957|1.759991|1.692696|1.700580|1.774856|12.722795|12.599172|0.046407|0.043281|0.045554|0.049492|0.074139|0.074126|0.110719|0.500000| |1.768017|2.040654|2.268987|4.032215|3.290436|2.270728|4.034172|2.829591|2.709178|3.437652|6.419472|5.349391|5.426076|5.674100|8.795897|17.793273|55.352811|4.034511|5.924670|5.086714|2.072801|2.124506|2.072380|1.980024|1.941351|1.983844|14.331889|14.898480|0.048022|0.046073|0.047989|0.053408|0.071696|0.071942|0.096448|0.205500|0.500000| 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