Version2.4 2021-04-30T01:52:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(ccc1N[C@H](C)c2ccc(cc2)SC)Cl C21791742 RHF 6-31G(d) (6D,7F) Cc1cc(ccc1N[C@H](C)c2ccc(cc2)SC)Cl C01[X(C16H18Cl1N1S1)] 105 C1 329 CSc1ccc(cc1)[C@H](Nc1ccc(cc1C)Cl)C CSc1ccc(cc1)[C@H](Nc1ccc(cc1C)Cl)C CSc1ccc(cc1)[C@@H](C)Nc2ccc(Cl)cc2C InChIKey=QJUVTCKHCWQIGD-GFCCVEGCSA-N InChI=1S/C16H18ClNS/c1-11-10-14(17)6-9-16(11)18-12(2)13-4-7-15(19-3)8-5-13/h4-10,12,18H,1-3H3/t12-/m1/s1 InChI=1/C16H18ClNS/c1-11-10-14(17)6-9-16(11)18-12(2)13-4-7-15(19-3)8-5-13/h4-10,12,18H,1-3H3/t12-/m1/s1 Cc1cc(ccc1N[C@H](C)c2ccc(cc2)SC)Cl C01[X(C16H18Cl1N1S1)] 105 C01 329 CSc1ccc(cc1)[C@H](Nc1ccc(cc1C)Cl)C CS[C]1[CH][CH][C]([CH][CH]1)[C@H](N[C]1[CH][CH][C]([CH][C]1C)Cl)C CS[C]1[CH][CH][C]([CH][CH]1)[C@@H](C)N[C]2[CH][CH][C](Cl)[CH][C]2C InChIKey=QJUVTCKHCWQIGD-GFCCVEGCSA-N InChI=1S/C16H18ClNS/c1-11-10-14(17)6-9-16(11)18-12(2)13-4-7-15(19-3)8-5-13/h4-10,12,18H,1-3H3/t12-/m1/s1 InChI=1/C16H18ClNS/c1-11-10-14(17)6-9-16(11)18-12(2)13-4-7-15(19-3)8-5-13/h4-10,12,18H,1-3H3/t12-/m1/s1 1527.9054849493 -1527.816666 1-A 10802.3092 77 252 329 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.81662 -91.94142 -15.57192 -11.28524 -11.28132 -11.27992 -11.26741 -11.25379 -11.25360 -11.24696 -11.24691 -11.24386 -11.24331 -11.24268 -11.24199 -11.24128 -11.23330 -11.22927 -11.22031 -10.54985 -8.95089 -8.01924 -8.01599 -8.01592 -6.63390 -6.63251 -6.63047 -1.25647 -1.18212 -1.17012 -1.11228 -1.07751 -1.05267 -1.03342 -1.02979 -0.98864 -0.97585 -0.94269 -0.89146 -0.85450 -0.84536 -0.82061 -0.79326 -0.78404 -0.72280 -0.69559 -0.67215 -0.65312 -0.64126 -0.63674 -0.62299 -0.61132 -0.59898 -0.59685 -0.58974 -0.58796 -0.58458 -0.57689 -0.55773 -0.54969 -0.53890 -0.53092 -0.52835 -0.51767 -0.50768 -0.50339 -0.49579 -0.48136 -0.46739 -0.44564 -0.44370 -0.41295 -0.34984 -0.34635 -0.34017 -0.33783 -0.29169 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11441 0.12982 0.13642 0.14982 0.20238 0.20634 0.22091 0.22879 0.24446 0.26209 0.27000 0.27438 0.28347 0.28891 0.29014 0.29656 0.30476 0.31646 0.31812 0.32523 0.32668 0.33391 0.33554 0.35931 0.36129 0.37374 0.39271 0.39577 0.40189 0.42243 0.42838 0.43462 0.44520 0.46563 0.48922 0.49854 0.51678 0.53621 0.54485 0.55440 0.55656 0.58049 0.59346 0.61347 0.61973 0.62661 0.64457 0.64613 0.67014 0.68244 0.68891 0.70965 0.72052 0.72239 0.73178 0.73982 0.74464 0.75665 0.76917 0.77818 0.79476 0.80836 0.81029 0.81715 0.81877 0.82444 0.82855 0.83264 0.83826 0.84004 0.85346 0.86403 0.86782 0.87737 0.89233 0.90929 0.91776 0.93189 0.94180 0.97300 0.97401 0.98584 0.99147 1.00889 1.01404 1.03301 1.05360 1.06649 1.08071 1.09482 1.09656 1.10253 1.10370 1.10724 1.11623 1.12410 1.13087 1.13402 1.13582 1.14800 1.15844 1.16142 1.16325 1.16972 1.17102 1.17963 1.18326 1.19142 1.19842 1.20830 1.21527 1.21771 1.22031 1.23075 1.23678 1.25018 1.25627 1.27187 1.27584 1.28264 1.29657 1.30515 1.31432 1.32088 1.34408 1.35690 1.37965 1.39606 1.40804 1.42707 1.43621 1.44620 1.46446 1.47812 1.49923 1.50417 1.55428 1.58111 1.59020 1.62638 1.63940 1.65234 1.65841 1.69290 1.69656 1.71571 1.73428 1.73744 1.76112 1.76815 1.78182 1.78290 1.82936 1.84140 1.84600 1.88853 1.91034 1.97361 1.99885 2.00835 2.01956 2.04497 2.06659 2.08332 2.10149 2.11412 2.12222 2.13692 2.15051 2.16505 2.19356 2.21365 2.24608 2.26432 2.27682 2.28511 2.30932 2.31631 2.34090 2.35521 2.37737 2.39230 2.41234 2.43724 2.45186 2.45370 2.45801 2.46338 2.49022 2.49834 2.50516 2.51274 2.53772 2.55545 2.57235 2.57987 2.59441 2.60211 2.62751 2.63720 2.64345 2.64930 2.65900 2.66373 2.68751 2.70368 2.74849 2.80111 2.81655 2.86402 2.87945 2.90844 2.95352 2.96950 2.98827 2.99837 3.03638 3.04065 3.06678 3.07558 3.12684 3.12851 3.13920 3.15009 3.18319 3.19922 3.23277 3.30303 3.33867 3.47029 3.57490 3.78607 3.80843 4.35931 4.48531 4.50275 4.53234 4.54013 4.54410 4.56291 4.59626 4.64716 4.68132 4.70437 4.72467 4.75214 4.80586 4.82638 4.84617 4.98958 5.14122 5.17037 11.05045 2.8913 -1.1500 0.9301 3.2477 |XX|YY|ZZ|XY|XZ|YZ| -148.6698 -120.8445 -130.6333 -8.3518 4.9030 4.3223 |XX|YY|ZZ|XY|XZ|YZ| -15.2873 12.5380 2.7493 -8.3518 4.9030 4.3223 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 174.2541 -2.8014 2.6227 -34.8705 -36.9935 48.1156 6.2932 -1.3311 -1.9787 11.4529 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1365.10 1376.80 1381.50 1456.35 1457.43 1540.57 1548.55 1571.25 1582.84 1588.32 1600.09 1602.93 1632.64 1682.86 1716.53 1722.11 1730.23 1748.25 1768.42 1809.90 1822.60 1854.55 1883.77 1894.70 1919.14 2024.91 2062.37 2081.72 2154.12 2164.63 2178.93 2243.58 2251.18 2257.23 2262.28 2323.73 2335.09 2346.15 2347.36 2355.90 2367.23 2388.30 2408.34 2434.75 2528.05 2561.33 2599.08 2603.14 4581.10 4588.21 4632.11 4645.44 4674.08 4728.14 4735.19 4745.77 4771.45 4775.92 4835.25 4849.20 4873.42 4875.32 4878.46 4879.02 4910.86 5520.28 0.324229 0.342320 0.343265 0.275461 -1527.492437 -1527.474346 -1527.473401 -1527.541205 2.274157D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cc(ccc1N[C@H](C)c2ccc(cc2)SC)Cl C21791742 RHF 6-31G(d) (6D,10F) C1 291.084849 |X|Y|Z| 28.084326 19.689371 98.111680 37.856361 14 6 7 13 1 |36.858105| |12.613217|36.858105| |7.600899|13.792658|36.858105| |5.026853|7.908444|13.745990|36.858105| |4.432480|6.833636|7.965932|13.867537|36.858105| |5.013587|7.912209|6.920238|7.985677|13.726594|36.858105| |7.512310|13.525471|7.913552|6.839539|7.871436|13.712793|36.858105| |6.721166|7.916109|5.191093|4.553032|5.122583|7.763587|13.612095|53.358707| |4.443917|5.056082|3.879753|3.705370|4.397219|6.469468|7.606680|17.780275|36.858105| |3.967063|4.706200|3.800361|3.795694|4.703527|6.982823|7.042910|12.333538|17.511987|0.500000| |3.740119|4.246374|3.463489|3.419368|4.097437|5.663747|5.900145|10.520068|12.419320|0.246694|36.858105| |3.885087|3.981195|3.146718|2.945730|3.306859|4.344205|5.103084|10.685150|12.527871|0.250440|7.581989|36.858105| |3.186089|3.284155|2.722606|2.608570|2.928543|3.683583|4.040947|7.284710|7.541257|0.207136|5.434373|13.732219|36.858105| |2.775621|2.757502|2.335045|2.222158|2.428562|2.924752|3.206324|5.506895|5.002584|0.134348|4.073561|7.891196|13.738229|36.858105| |2.781005|2.659780|2.242439|2.096970|2.245094|2.670417|3.000031|5.181013|4.406123|0.111279|3.761859|6.796244|7.914194|13.734679|36.858105| |3.219328|2.997832|2.465679|2.262708|2.404529|2.895899|3.372783|6.088576|4.997899|0.116966|4.302513|7.893077|6.900549|7.964238|13.695256|36.858105| |3.908033|3.707967|2.932461|2.672156|2.884043|3.622259|4.382397|8.795791|7.507718|0.156005|6.011073|13.676766|7.978204|6.893722|7.908961|13.776844|36.858105| |2.285069|2.164937|1.878860|1.764955|1.860645|2.140692|2.358641|3.848920|3.118131|0.081301|2.801614|4.151357|4.696125|6.895234|10.666349|6.887559|4.696116|388.023441| |2.013841|1.942457|1.707928|1.627536|1.729300|1.977082|2.130968|3.427770|2.839349|0.074178|2.708778|3.620759|4.003247|5.327973|6.856966|5.355243|4.018536|74.591560|36.858105| |3.654919|4.751664|7.018441|10.905149|7.024572|4.761551|4.203345|4.372114|2.777811|0.079431|2.643352|2.322880|2.119081|1.855467|1.761718|1.874987|2.146619|10.826330|1.416950|448.794386| |17.555500|8.846091|5.845943|4.283759|3.972535|4.621353|6.789542|9.501228|4.646839|0.109625|4.055142|4.130293|3.269571|2.865628|2.942936|3.535432|4.383927|17.055037|2.130265|25.825130|0.500000| |17.503998|8.794516|5.960655|4.316877|3.951368|4.532652|6.547421|8.873463|4.459545|0.112061|3.569489|4.123471|3.439837|3.023864|3.030870|3.479994|4.152638|17.628836|2.127928|26.147080|0.302063|0.500000| |17.593958|8.868657|7.336889|4.787057|3.984708|4.183650|5.556805|6.651577|3.557318|0.090583|3.124491|3.186304|2.704724|2.413883|2.433510|2.772990|3.236705|14.649890|1.829253|29.877241|0.301223|0.302794|0.500000| |7.067283|8.952721|17.735377|8.947517|5.671528|4.977952|5.632086|5.721518|3.252662|0.087971|2.946594|2.759722|2.422553|2.126970|2.069478|2.271177|2.639215|12.560522|1.604109|53.913726|0.150829|0.156099|0.226793|0.500000| |3.546526|4.933545|5.656335|8.945417|17.743282|8.910699|5.621465|5.651432|3.837472|0.116800|3.714873|2.965902|2.700765|2.261774|2.077767|2.192631|2.583503|12.394410|1.638867|53.517130|0.090478|0.090050|0.090704|0.124562|0.500000| |4.074336|5.622026|4.981268|5.696337|9.004735|17.772866|8.884981|9.551676|7.244655|0.242594|6.652467|4.650812|4.023139|3.114136|2.776481|2.962170|3.707233|15.688476|2.064432|31.679202|0.108528|0.106192|0.095944|0.108030|0.217768|0.500000| |7.549505|7.440488|4.880831|4.106255|4.357164|5.933038|9.525630|26.029212|9.286424|0.200014|5.829516|7.868828|5.502365|4.303695|4.138628|4.933884|7.021757|21.680505|2.619479|24.058373|0.213158|0.232687|0.147079|0.114554|0.099862|0.148662|0.500000| |3.780164|4.058472|3.291539|3.152805|3.599621|4.703955|5.229374|9.463075|8.808353|0.173738|17.583496|6.937106|4.855378|3.889500|3.820362|4.628902|6.586231|20.378884|2.798541|19.905073|0.119454|0.099081|0.088163|0.079474|0.090203|0.141115|0.155059|0.500000| |3.747666|4.500919|3.785890|3.878613|4.850108|6.794933|6.354934|9.532407|8.744570|0.209690|17.589994|5.499692|4.306005|3.359424|3.115096|3.491596|4.591620|17.224211|2.348220|23.712282|0.110895|0.096220|0.088141|0.087874|0.122755|0.230504|0.143990|0.302304|0.500000| |3.108238|3.466108|2.942549|2.963135|3.541233|4.617806|4.559303|7.622961|8.801010|0.215546|17.555209|6.888832|5.599866|4.238553|3.805391|4.147559|5.394329|20.312448|2.850005|19.070438|0.092069|0.084053|0.074009|0.070851|0.092751|0.155435|0.128298|0.300674|0.301020|0.500000| |3.003492|3.209158|2.721212|2.674166|3.066121|3.845215|4.000912|6.753920|7.000275|0.230228|5.149477|8.914949|17.706203|8.944559|5.644353|4.965543|5.657239|27.689095|3.442850|17.500842|0.083594|0.089319|0.071519|0.066802|0.079775|0.120503|0.136549|0.121238|0.118698|0.152068|0.500000| |2.455137|2.458493|2.129537|2.050656|2.237216|2.636546|2.817282|4.621319|4.086633|0.115052|3.444381|5.630193|8.918063|17.730519|8.927370|5.657179|4.963846|46.858924|5.240319|13.975899|0.069434|0.074130|0.060291|0.054255|0.058653|0.078224|0.099277|0.090488|0.081578|0.101196|0.216224|0.500000| |3.060733|2.778123|2.312396|2.107334|2.203176|2.598056|3.022767|5.256370|4.080039|0.096623|3.695187|5.628733|4.967239|5.659435|8.917439|17.728720|8.932286|46.837119|5.293466|14.203395|0.094815|0.091157|0.074655|0.060054|0.055921|0.072817|0.118024|0.113682|0.086007|0.098345|0.107754|0.124331|0.500000| |4.389077|4.034894|3.134165|2.800958|2.977717|3.725079|4.658992|9.389303|6.961042|0.140665|6.134062|8.897893|5.660236|4.962843|5.640026|8.952180|17.717744|27.681448|3.460369|17.939990|0.145737|0.124951|0.099927|0.078559|0.073232|0.103054|0.203513|0.208001|0.133874|0.143106|0.124162|0.107710|0.216286|0.500000| |1.832449|1.762725|1.566626|1.495057|1.577770|1.780957|1.909277|3.014723|2.449182|0.064605|2.348157|3.016203|3.299864|4.209943|5.113004|4.224166|3.309278|57.166334|17.595994|10.560932|0.053579|0.053724|0.046735|0.041165|0.041703|0.051386|0.064028|0.067271|0.057565|0.068229|0.081225|0.119030|0.119901|0.081548|0.500000| |2.069190|1.987016|1.740388|1.653251|1.754880|2.011454|2.179433|3.528433|2.915198|0.074608|2.852139|3.694760|3.868987|4.840049|6.403490|5.719894|4.280434|55.880404|17.614143|11.525480|0.061640|0.060140|0.052158|0.045398|0.046077|0.058229|0.074368|0.083884|0.068291|0.083101|0.091454|0.124646|0.165989|0.104685|0.300249|0.500000| |1.965936|1.929172|1.703321|1.640371|1.760975|2.017764|2.143114|3.432814|2.915763|0.077472|2.802436|3.694216|4.255759|5.674838|6.403690|4.865520|3.884910|55.889778|17.614426|11.466420|0.057377|0.057451|0.049490|0.044189|0.046662|0.059276|0.071874|0.078956|0.067353|0.083921|0.103862|0.163291|0.125796|0.091973|0.300215|0.299186|0.500000| 1526.857951 -6658.225189 2224.505703 -148.860745 -3055.722279 1527.905595 -1527.816684 2.000628 3D11FFFFFFFFFFFD 42CDA325C39EBFFA 4258A2335620352D 412929FFFFFFFFFD 37C5C72F9A248A00 422BB72FB407FFFF