Version2.2 2021-02-21T05:13:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)c3nc4ccccc4s3 C06323477 RHF 6-31G(d) (6D,7F) CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)c3nc4ccccc4s3 C01[X(C24H21Cl1N2O1S1)] 144 C1 485 O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc(c(c1)Cl)c1nc2c(s1)cccc2 O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc(c(c1)Cl)c1nc2c(s1)cccc2 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(c(Cl)c2)c3sc4ccccc4n3 InChIKey=KFYXQMDNMYVUNN-UHFFFAOYSA-N InChI=1S/C24H21ClN2OS/c1-24(2,3)16-10-8-15(9-11-16)22(28)26-17-12-13-18(19(25)14-17)23-27-20-6-4-5-7-21(20)29-23/h4-14H,1-3H3,(H,26,28) InChI=1/C24H21ClN2OS/c1-24(2,3)16-10-8-15(9-11-16)22(28)26-17-12-13-18(19(25)14-17)23-27-20-6-4-5-7-21(20)29-23/h4-14H,1-3H3,(H,26,28)/f/h26H CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)c3nc4ccccc4s3 C01[X(C24H21Cl1N2O1S1)] 144 C01 485 O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc(c(c1)Cl)c1nc2c(s1)cccc2 O=C([C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)N[C]1[CH][CH][C]([C]([CH]1)Cl)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2[CH][CH][C]([C](Cl)[CH]2)C3=N[C]4[CH][CH][CH][CH][C]4S3 InChIKey=KFYXQMDNMYVUNN-UHFFFAOYSA-N InChI=1S/C24H21ClN2OS/c1-24(2,3)16-10-8-15(9-11-16)22(28)26-17-12-13-18(19(25)14-17)23-27-20-6-4-5-7-21(20)29-23/h4-14H,1-3H3,(H,26,28) InChI=1/C24H21ClN2OS/c1-24(2,3)16-10-8-15(9-11-16)22(28)26-17-12-13-18(19(25)14-17)23-27-20-6-4-5-7-21(20)29-23/h4-14H,1-3H3,(H,26,28)/f/h26H 2690.3847516797 -1961.8628396 1-A 26829.9071 110 375 485 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.81904 -91.97363 -20.54226 -15.61651 -15.56916 -11.36943 -11.32004 -11.31232 -11.30682 -11.26873 -11.26596 -11.26274 -11.25908 -11.25664 -11.25656 -11.25561 -11.25255 -11.24870 -11.24638 -11.24463 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2905.3151 46336.2038 47960.4308 1.00000 0.00225 -0.00041 -0.00225 0.99984 -0.01791 0.00037 0.01791 0.99984 1 0.02981 0.00187 0.00181 0.62119 0.03895 0.03763 20.71 20.98 35.97 42.26 56.26 82.51 98.40 115.73 140.02 187.52 228.19 240.89 260.61 285.45 310.52 340.42 347.60 381.22 414.38 447.79 465.36 489.64 527.10 531.23 539.55 552.88 579.64 623.57 642.81 660.95 663.79 685.05 704.73 723.29 736.65 763.85 790.91 845.90 857.18 883.00 899.53 911.04 960.54 1005.71 1010.12 1025.38 1070.61 1101.09 1112.87 1138.35 1147.69 1175.68 1181.71 1235.22 1238.84 1309.07 1328.52 1336.53 1367.79 1385.74 1394.14 1405.77 1453.91 1458.89 1468.90 1485.55 1513.79 1528.53 1548.72 1562.27 1571.92 1600.75 1606.03 1606.32 1614.64 1641.26 1660.12 1681.16 1707.69 1717.66 1753.46 1760.17 1763.33 1782.14 1806.82 1853.41 1861.74 1908.68 1938.90 1942.56 1964.62 1969.17 1975.53 1984.60 2022.93 2037.22 2040.54 2051.62 2110.77 2225.17 2230.28 2238.02 2259.37 2283.43 2324.65 2336.88 2346.84 2351.17 2357.16 2375.64 2385.18 2399.81 2401.82 2428.98 2452.45 2528.60 2530.04 2555.70 2562.28 2595.40 2615.10 2620.01 2820.75 4608.91 4609.95 4623.79 4696.59 4697.89 4708.08 4713.65 4718.82 4724.10 4831.33 4836.67 4839.29 4859.35 4867.03 4874.21 4876.95 4892.30 4904.98 4910.26 5006.48 5604.07 0.423802 0.447873 0.448817 0.366028 -1961.439038 -1961.414967 -1961.414023 -1961.496812 2.776757D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)c3nc4ccccc4s3 C06323477 RHF 6-31G(d) (6D,10F) C1 420.106313 |X|Y|Z| 157.969965 36.951458 22.582240 50.892960 23 6 7 16 20 2 1 |36.858105| |12.359701|36.858105| |7.566206|12.359902|36.858105| |7.651940|12.400669|7.651322|36.858105| |7.580423|12.390482|7.578317|7.459061|36.858105| |6.222740|7.493262|6.223251|4.938199|13.622170|36.858105| |4.382564|4.981482|4.385661|3.826882|7.854784|13.825361|36.858105| |3.758621|4.371705|3.754449|3.688282|6.754078|7.922059|13.690499|36.858105| |4.006676|4.948326|4.005660|4.455025|7.865598|6.925586|7.987368|13.754836|36.858105| |5.272100|7.404229|5.277990|6.591429|13.712319|8.009778|6.908919|7.902857|13.727442|36.858105| |2.926994|3.254100|2.927179|2.870192|4.411832|5.074169|7.698560|12.710046|7.485563|4.998900|36.858105| |2.669508|2.923032|2.734411|2.554600|3.796984|4.548217|6.743476|8.083474|5.319784|4.020857|15.902349|73.516695| |2.631525|2.885901|2.561265|2.662896|3.744451|3.978534|5.242392|7.870676|6.539936|4.450373|13.916237|14.967598|53.358707| |2.211170|2.380595|2.159681|2.233875|2.936206|3.104007|3.876127|5.037155|4.447561|3.367219|7.627647|11.643432|18.505023|36.858105| |2.050978|2.185430|1.968212|2.102711|2.623211|2.684546|3.184671|3.996620|3.831355|3.031535|5.152137|7.932044|10.878453|13.684562|36.858105| |1.788666|1.888131|1.727248|1.826849|2.208270|2.264301|2.628345|3.137528|3.009436|2.489699|3.899205|6.446384|7.093834|7.933535|13.840251|36.858105| |1.672655|1.762648|1.639461|1.689139|2.048971|2.136829|2.491226|2.895493|2.700659|2.261116|3.654371|6.429200|6.159160|6.778240|7.879522|13.689846|36.858105| |1.759832|1.864797|1.749030|1.759086|2.194485|2.337675|2.793018|3.241409|2.905302|2.398943|4.317027|8.038102|6.994840|7.946840|6.926475|8.024740|13.697969|36.858105| |2.008611|2.150621|2.002362|2.001552|2.602069|2.812999|3.498300|4.225368|3.624784|2.872842|6.277981|11.781154|10.535295|13.707608|7.943215|6.895314|7.843457|13.762561|36.858105| |1.591150|1.678451|1.606235|1.576508|1.940623|2.087043|2.454582|2.719812|2.428414|2.068865|3.457299|6.822096|5.060941|4.798971|4.245027|4.764815|6.975201|10.955280|7.148413|448.794386| |1.482185|1.550598|1.454046|1.496199|1.767463|1.833356|2.090379|2.363110|2.235135|1.926127|2.849992|5.076573|4.556072|4.437589|5.066746|7.682292|12.843959|7.517237|5.004316|48.960200|36.858105| |1.405179|1.456188|1.371717|1.398491|1.646917|1.721163|1.952323|2.160471|2.025375|1.768463|2.574380|4.667687|3.982221|3.716082|4.041962|5.451029|7.812750|6.023977|4.251880|46.865255|15.038921|53.358707| |1.279750|1.323821|1.252841|1.280552|1.479114|1.533887|1.713855|1.878404|1.785271|1.582728|2.181477|3.937211|3.323201|2.973310|3.243515|4.177245|5.251422|4.288079|3.289452|35.125340|8.680313|18.711149|36.858105| |1.194923|1.227731|1.167010|1.185784|1.360337|1.414488|1.568303|1.692804|1.605987|1.440537|1.938678|3.523933|2.892342|2.511551|2.678387|3.265771|3.905066|3.430931|2.764229|29.384609|5.411606|10.534685|13.673714|36.858105| |1.107004|1.137143|1.084208|1.104656|1.249763|1.291273|1.417517|1.523768|1.459844|1.321823|1.718833|3.108113|2.548213|2.168881|2.316933|2.764617|3.168986|2.814994|2.343910|23.904712|4.169756|7.032326|7.991157|13.838801|36.858105| |1.088662|1.123435|1.070915|1.098669|1.232291|1.263402|1.381314|1.493542|1.445847|1.311021|1.675414|3.003297|2.498806|2.120840|2.294737|2.748196|3.084578|2.694471|2.260457|22.328819|4.058740|6.253885|6.890801|7.892807|13.619694|36.858105| |1.150038|1.193878|1.134486|1.171072|1.316318|1.344026|1.474887|1.612973|1.569293|1.412917|1.820307|3.239158|2.753442|2.369454|2.611060|3.212141|3.610993|3.040536|2.512590|24.451846|4.964677|7.111849|7.850371|6.772595|7.884153|13.819964|36.858105| |1.251018|1.301591|1.231792|1.270490|1.449488|1.486923|1.649961|1.821290|1.758447|1.563158|2.093024|3.727740|3.212684|2.849800|3.179147|4.114207|4.883599|3.890075|3.066758|30.604611|7.776831|11.043628|13.680654|7.898192|6.923701|8.025112|13.706239|36.858105| |1.373811|1.444294|1.358868|1.414575|1.625870|1.657663|1.854112|2.092965|2.036645|1.782057|2.438207|4.273035|3.860773|3.541410|4.125621|5.748017|6.778740|4.851379|3.744245|34.238142|10.796561|10.052011|7.445714|4.887554|4.256951|4.692082|6.704623|10.924488|388.023441| |17.575067|8.691437|6.866652|5.512272|6.850247|6.808323|4.710454|3.803565|3.814357|4.706386|2.992513|4.950901|3.587443|2.221598|2.036687|1.782028|1.681928|1.785118|2.042546|13.055559|1.490047|1.933589|1.290277|1.208501|1.116524|1.092833|1.150578|1.253515|9.739809|0.500000| |17.551893|8.739943|5.485783|6.917007|6.904214|5.648095|4.261101|3.804442|4.128542|5.347691|2.980938|4.750769|3.729196|2.297144|2.155839|1.870126|1.730367|1.804759|2.057596|12.957368|1.530325|1.972393|1.317819|1.228602|1.136877|1.118018|1.182297|1.288039|10.073667|0.301864|0.500000| |17.543203|8.776662|6.908948|7.068557|5.501634|4.681284|3.533036|3.111506|3.319459|4.220506|2.514438|4.132396|3.124140|1.968003|1.844727|1.629263|1.529529|1.600592|1.804011|11.719394|1.368756|1.772037|1.193850|1.119398|1.042112|1.026474|1.081557|1.169945|9.088529|0.302195|0.301176|0.500000| |6.907292|8.777129|17.542753|7.070461|5.500904|4.681014|3.534458|3.109107|3.319068|4.223985|2.514548|4.208845|3.059290|1.930989|1.783074|1.581872|1.503709|1.592351|1.799425|11.813935|1.346228|1.735165|1.171637|1.096055|1.022783|1.011373|1.068437|1.153984|9.001855|0.170066|0.140842|0.207356|0.500000| |5.486108|8.740984|17.554137|6.914349|6.904293|5.651543|4.267702|3.798227|4.127697|5.359567|2.982048|4.956189|3.550749|2.201264|1.999465|1.754976|1.669023|1.785179|2.046469|13.178719|1.478552|1.889297|1.268774|1.178070|1.095617|1.085751|1.153858|1.252801|9.877300|0.140118|0.122451|0.140848|0.301146|0.500000| |6.868415|8.691494|17.575551|5.512118|6.846785|6.806804|4.713141|3.798225|3.812613|4.709647|2.992132|5.085281|3.488160|2.167646|1.953148|1.719429|1.647071|1.773311|2.035506|13.187197|1.460528|1.885094|1.261842|1.178760|1.092419|1.074304|1.134479|1.233530|9.630633|0.204351|0.140114|0.170188|0.302182|0.301912|0.500000| |6.940627|8.710788|5.508919|17.554219|6.726671|4.576822|3.703831|3.696857|4.590072|6.694397|2.898734|4.512593|3.753488|2.310290|2.206531|1.906683|1.741793|1.795883|2.039395|12.779773|1.540483|1.955360|1.314575|1.214865|1.131214|1.126179|1.202455|1.305889|10.366142|0.140536|0.206405|0.174255|0.142967|0.140569|0.122273|0.500000| |5.509333|8.710633|6.947327|17.556001|6.718436|4.574272|3.702655|3.690746|4.583007|6.690442|2.896708|4.578215|3.673063|2.267430|2.132322|1.853115|1.714545|1.786936|2.033670|12.858576|1.517570|1.920238|1.293533|1.193756|1.113710|1.111994|1.189542|1.290019|10.272563|0.122278|0.140546|0.143011|0.174583|0.206541|0.140599|0.300687|0.500000| |7.056349|8.834617|7.047956|17.560466|5.466604|4.072464|3.231179|3.074232|3.557569|4.801680|2.480150|4.001397|3.151630|1.983436|1.880394|1.656636|1.541582|1.600215|1.799380|11.634260|1.379276|1.764544|1.194218|1.111758|1.039946|1.034448|1.098407|1.185249|9.314024|0.143316|0.171851|0.216017|0.215787|0.171512|0.143240|0.302450|0.302498|0.500000| |6.545349|6.974674|6.549436|4.504294|8.872599|17.737867|9.026258|5.660909|4.981249|5.669297|4.154889|7.019067|4.547116|2.718808|2.376376|2.046961|1.956084|2.139231|2.527788|15.650913|1.700761|2.195945|1.445870|1.344449|1.230676|1.200395|1.268928|1.396729|10.945139|0.228471|0.154248|0.139021|0.139042|0.154442|0.228643|0.113594|0.113585|0.108887|0.500000| |3.785482|4.074961|3.793730|3.206866|5.609498|8.931853|17.749411|8.942654|5.676577|4.973259|7.220170|13.343789|6.620736|3.792932|3.070549|2.584095|2.506984|2.865584|3.588090|20.666204|2.110905|2.714201|1.743302|1.603819|1.443199|1.396042|1.482362|1.661086|13.139180|0.116861|0.101811|0.087445|0.087571|0.102206|0.117158|0.086136|0.086181|0.077787|0.217715|0.500000| |3.377510|4.058887|3.387083|3.931986|5.636327|4.979701|5.651704|8.878713|17.708652|8.980137|6.827968|8.660645|9.681126|4.884279|4.351362|3.335915|2.914496|3.075076|3.814310|20.150481|2.390483|2.899823|1.877684|1.672189|1.521321|1.517761|1.662761|1.869310|15.675058|0.088535|0.097803|0.080410|0.080586|0.098340|0.088749|0.115172|0.115366|0.089285|0.108009|0.124249|0.500000| |4.884397|6.811713|4.904452|7.608026|8.885628|5.663353|4.975791|5.662167|9.011051|17.772150|4.090709|5.991716|5.276722|3.058621|2.851938|2.372508|2.138280|2.228726|2.611598|15.461688|1.841802|2.295937|1.522981|1.386527|1.280308|1.277507|1.379433|1.517152|12.317187|0.115929|0.140092|0.114137|0.114492|0.141162|0.116267|0.230834|0.232130|0.148315|0.123973|0.107958|0.220405|0.500000| |2.780575|3.051841|2.633294|2.870379|3.973324|4.024656|5.040944|7.648919|7.475364|4.961277|9.458928|10.910953|26.102334|9.392113|7.697424|4.950187|4.071382|4.304636|5.760885|25.657210|3.110045|3.704415|2.310093|2.018753|1.795454|1.772329|1.954578|2.259254|19.299052|0.076014|0.081915|0.067102|0.064335|0.074115|0.071990|0.084390|0.080544|0.068650|0.092655|0.123892|0.246926|0.122072|0.500000| |2.149615|2.289428|2.027114|2.234890|2.743657|2.738342|3.180687|4.029213|4.077155|3.240739|4.818746|7.115842|10.004995|8.881313|17.706479|8.968468|5.628735|4.978939|5.641005|27.488247|4.138038|4.655999|2.863624|2.413956|2.129098|2.126740|2.407084|2.854287|25.766375|0.058608|0.063534|0.053639|0.051102|0.057017|0.055289|0.066147|0.062833|0.055255|0.066815|0.083097|0.132774|0.086095|0.235630|0.500000| |1.693976|1.777940|1.623479|1.741018|2.048456|2.072945|2.354927|2.769185|2.723431|2.306749|3.284949|5.409431|5.759482|5.653896|8.989784|17.729162|8.935032|5.684265|4.964571|31.465146|7.157856|7.098444|4.253802|3.315344|2.855353|2.892286|3.435540|4.370776|44.206979|0.046627|0.049414|0.043150|0.041606|0.045728|0.044664|0.050771|0.049006|0.044102|0.052351|0.063919|0.084066|0.062006|0.117255|0.217736|0.500000| |2.062680|2.216962|2.092597|2.030903|2.697030|2.991880|3.804324|4.468310|3.660941|2.916832|6.851400|15.217546|9.524494|8.901240|5.649409|4.974186|5.624309|8.956734|17.851489|55.245356|4.088394|4.982502|2.925824|2.532248|2.169660|2.081564|2.276993|2.717573|22.697892|0.058853|0.058026|0.051342|0.051945|0.059545|0.059772|0.056793|0.057324|0.050743|0.075138|0.112006|0.103316|0.072556|0.143278|0.123941|0.107900|0.500000| |1.204633|1.231933|1.172078|1.183178|1.365197|1.429269|1.587778|1.700300|1.599025|1.436076|1.949930|3.575030|2.879931|2.485731|2.604075|3.107854|3.717028|3.388919|2.760582|29.704079|4.829352|9.540839|8.914490|17.738077|8.878413|5.608216|4.901370|5.633733|28.890736|0.033992|0.034391|0.031326|0.030571|0.032763|0.033017|0.033630|0.032970|0.030837|0.037887|0.045430|0.045883|0.038216|0.055584|0.065106|0.085974|0.071093|0.500000| |1.055476|1.080092|1.032543|1.048361|1.181245|1.222012|1.335318|1.423831|1.363051|1.242105|1.594022|2.890858|2.339233|1.963597|2.075532|2.421729|2.734475|2.489018|2.115634|21.326301|3.428695|5.664840|5.666463|8.960827|17.721801|8.893740|5.634160|4.978761|24.414993|0.029621|0.030078|0.027672|0.027128|0.028930|0.028944|0.029783|0.029303|0.027503|0.032503|0.037858|0.039244|0.033423|0.045868|0.053403|0.069081|0.055071|0.213783|0.500000| |1.028020|1.059743|1.012656|1.039481|1.155716|1.181351|1.283358|1.381297|1.343295|1.226557|1.534469|2.746695|2.273226|1.902064|2.047886|2.402680|2.640685|2.346305|2.010439|19.435344|3.321512|4.966296|4.961553|5.636294|8.886421|17.719973|8.964134|5.682527|27.336195|0.028634|0.029296|0.027016|0.026650|0.028522|0.028190|0.029576|0.029234|0.027274|0.031262|0.035974|0.039109|0.033312|0.045002|0.053324|0.070288|0.051885|0.123676|0.215403|0.500000| 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