Version2.0 2020-07-30T16:46:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccsc1[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)C(=O)N5CCC(CC5)C C14456158 RHF 6-31G(d) (6D,7F) Cc1ccsc1[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)C(=O)N5CCC(CC5)C C01[X(C24H28N2O1S1)] 162 C1 480 CC1CCN(CC1)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1sccc1C CC1CCN(CC1)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1sccc1C CC1CCN(CC1)C(=O)c2ccc3N[C@H]([C@@H]4CC=C[C@@H]4c3c2)c5sccc5C InChIKey=AXYOCVPRYGJZLI-NNMXDRDESA-N InChI=1S/C24H28N2OS/c1-15-8-11-26(12-9-15)24(27)17-6-7-21-20(14-17)18-4-3-5-19(18)22(25-21)23-16(2)10-13-28-23/h3-4,6-7,10,13-15,18-19,22,25H,5,8-9,11-12H2,1-2H3/t18-,19+,22+/m0/s1 InChI=1/C24H28N2OS/c1-15-8-11-26(12-9-15)24(27)17-6-7-21-20(14-17)18-4-3-5-19(18)22(25-21)23-16(2)10-13-28-23/h3-4,6-7,10,13-15,18-19,22,25H,5,8-9,11-12H2,1-2H3/t18-,19+,22+/m0/s1 Cc1ccsc1[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)C(=O)N5CCC(CC5)C C01[X(C24H28N2O1S1)] 162 C01 480 CC1CCN(CC1)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1sccc1C C[C@@H]1CCN(CC1)C(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@H]1[C@@H](N2)C1=[C]([CH]=CS1)C C[C@@H]1CCN(CC1)C(=O)[C]2[CH][CH][C]3N[C@H]([C@@H]4CC=C[C@@H]4[C]3[CH]2)c5sccc5C InChIKey=AXYOCVPRYGJZLI-NNMXDRDESA-N InChI=1S/C24H28N2OS/c1-15-8-11-26(12-9-15)24(27)17-6-7-21-20(14-17)18-4-3-5-19(18)22(25-21)23-16(2)10-13-28-23/h3-4,6-7,10,13-15,18-19,22,25H,5,8-9,11-12H2,1-2H3/t18-,19+,22+/m0/s1 InChI=1/C24H28N2OS/c1-15-8-11-26(12-9-15)24(27)17-6-7-21-20(14-17)18-4-3-5-19(18)22(25-21)23-16(2)10-13-28-23/h3-4,6-7,10,13-15,18-19,22,25H,5,8-9,11-12H2,1-2H3/t18-,19+,22+/m0/s1 2697.6984708171 -1506.4185255 1-A 16890.4408 105 375 480 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96303 -20.51236 -15.57080 -15.56885 -11.33673 -11.27726 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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 1.00783 1.00783 4335.0570 27391.5005 28082.0597 0.99999 0.00193 -0.00315 -0.00189 0.99991 0.01297 0.00318 -0.01297 0.99991 1 0.01998 0.00316 0.00308 0.41631 0.06589 0.06427 26.20 33.70 43.73 76.49 88.15 93.52 118.44 127.24 144.61 195.32 208.56 242.53 244.08 281.99 288.05 308.42 352.90 369.08 400.46 455.80 462.20 482.60 512.27 575.13 583.57 590.59 607.98 639.45 647.03 666.77 704.10 728.73 733.07 772.80 803.65 831.86 851.98 895.15 940.27 967.10 996.46 1001.94 1026.54 1053.82 1071.19 1099.15 1156.50 1165.24 1194.52 1205.64 1212.48 1242.56 1273.08 1280.92 1286.41 1305.69 1344.12 1360.61 1392.61 1418.03 1422.50 1455.05 1474.94 1489.07 1497.86 1518.80 1527.26 1528.99 1538.84 1565.90 1573.31 1576.91 1583.19 1594.09 1600.09 1629.40 1675.18 1708.14 1718.53 1740.80 1755.41 1756.96 1773.50 1792.54 1793.76 1827.69 1850.56 1864.65 1873.47 1906.53 1917.68 1932.58 1949.62 1970.75 1992.61 2007.27 2017.91 2024.28 2043.39 2051.72 2063.95 2091.46 2109.34 2112.31 2115.85 2153.04 2184.93 2185.40 2190.62 2201.49 2204.73 2231.11 2233.56 2248.17 2254.01 2264.02 2281.81 2338.42 2348.34 2351.29 2355.46 2361.03 2364.70 2366.32 2370.83 2378.24 2383.67 2390.31 2420.38 2567.77 2576.84 2607.19 2659.91 2746.69 4543.49 4565.32 4585.47 4595.55 4597.56 4599.76 4602.90 4608.69 4611.26 4614.13 4647.17 4665.25 4679.03 4683.71 4685.32 4689.12 4701.20 4762.96 4810.83 4814.28 4823.35 4844.23 4862.09 4868.85 4869.08 4883.77 4947.12 5504.01 0.511572 0.535005 0.535949 0.456364 -1505.906953 -1505.883521 -1505.882576 -1505.962162 2.669328D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE Cc1ccsc1[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)C(=O)N5CCC(CC5)C C14456158 RHF 6-31G(d) (6D,10F) C1 392.192235 |X|Y|Z| 39.419473 34.461429 118.949294 54.467234 25 6 7 16 22 2 1 |36.858105| |12.633275|36.858105| |7.430489|13.190047|36.858105| |5.106431|8.183690|14.208686|36.858105| |4.703551|7.418986|7.483512|11.060242|388.023441| |7.425589|14.082026|8.209961|7.668786|77.586262|36.858105| |5.913351|7.367429|5.018917|4.817646|48.113763|12.621986|36.858105| |6.840723|7.049213|4.644672|4.169032|36.456855|9.009582|17.518510|0.500000| |4.519686|5.281834|4.065862|4.060565|39.633825|7.468917|12.366258|0.247636|36.858105| |3.943862|4.854902|4.025256|4.291432|45.165547|6.954327|8.908407|0.175292|17.594385|0.500000| |4.777060|5.126907|3.990481|3.782451|32.376861|6.076326|7.462475|0.196748|12.330053|0.241202|36.858105| |4.183188|4.060263|3.212678|2.998237|24.690383|4.529086|5.847028|0.178752|7.959972|0.160913|12.614693|36.858105| |3.645629|3.620049|2.901410|2.773697|23.575432|4.201415|5.871645|0.177184|7.957626|0.160974|8.125760|14.456242|36.858105| |3.582042|3.849532|3.103619|3.087348|28.266802|4.877897|7.502782|0.191204|12.272441|0.242236|7.797540|8.102909|12.548942|36.858105| 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|3.560352|3.939750|3.201897|3.239969|30.580643|5.134001|7.819711|0.193061|6.575131|0.162309|4.442371|4.298652|5.257099|7.519493|0.164161|13.656146|7.967105|6.815861|7.907942|13.643988|36.858105| |4.412060|5.322519|4.142522|4.231944|43.497282|7.901687|13.096830|0.252329|7.828555|0.196510|5.001918|4.377116|4.837990|6.637529|0.145737|7.901798|5.198774|4.554417|5.183849|7.890210|13.725262|53.358707| |2.070190|2.119586|1.867881|1.877497|15.722927|2.404363|2.933228|0.081728|3.007194|0.079040|2.577978|2.800176|3.464379|3.816443|0.104711|5.046535|7.689413|12.712619|7.492446|5.016583|4.440197|4.567037|36.858105| |1.935233|1.988819|1.768182|1.786696|14.928626|2.251451|2.714463|0.074820|2.886254|0.076978|2.515288|2.735560|3.369652|3.686492|0.106158|4.542936|6.707820|8.134266|5.398045|4.078080|3.847140|4.112260|15.818404|73.516695| |1.925430|1.948777|1.732338|1.731371|14.205087|2.167614|2.575710|0.072752|2.562177|0.067377|2.244238|2.427966|2.903158|3.095869|0.083547|3.928286|5.218768|7.725534|6.320932|4.360489|3.708243|3.987232|13.892732|15.037206|53.358707| |1.682706|1.699550|1.532502|1.535111|12.419000|1.867164|2.166022|0.060942|2.182042|0.058084|1.955604|2.108667|2.464797|2.582344|0.071210|3.093865|3.910942|5.021738|4.327261|3.299200|2.913987|3.276779|7.875337|12.570291|17.777903|36.858105| |1.619873|1.611906|1.452005|1.440794|11.502885|1.747781|2.017551|0.057589|2.044929|0.053916|1.878933|2.063625|2.395149|2.415561|0.066427|2.793600|3.462418|4.095652|3.501117|2.818253|2.585921|2.967633|5.772751|9.931733|10.480348|12.472334|36.858105| |1.666797|1.635602|1.467617|1.441726|11.392469|1.753718|2.017205|0.058528|2.003101|0.052229|1.854813|2.049291|2.356152|2.333176|0.062721|2.695805|3.237657|3.799237|3.397028|2.788682|2.545870|2.950497|4.808659|7.657833|8.854807|7.543127|12.423039|36.858105| |1.916098|1.868908|1.652227|1.612447|12.829859|2.013182|2.359080|0.069451|2.304742|0.059158|2.109624|2.353032|2.750198|2.716112|0.071223|3.237164|3.927140|4.739433|4.233198|3.405758|3.069664|3.479096|5.669454|8.202589|10.497973|6.583797|7.599316|12.423640|36.858105| |2.011474|2.000091|1.766807|1.742316|14.096804|2.192460|2.593961|0.075105|2.499676|0.064687|2.214356|2.413584|2.848854|2.953273|0.077198|3.717792|4.610226|6.345007|5.946081|4.336599|3.643844|3.987118|7.647696|9.596950|17.772204|7.838960|6.538239|7.487190|12.440078|36.858105| |1.579207|1.532600|1.379222|1.346481|10.511648|1.623510|1.849067|0.054032|1.848862|0.048078|1.751039|1.953758|2.212240|2.132738|0.057461|2.380211|2.782268|3.079160|2.762455|2.367999|2.228891|2.642236|3.678676|6.178425|5.981806|4.897502|7.505949|12.466574|7.518116|4.883517|36.858105| |17.537109|8.874243|6.581790|4.635501|29.431823|5.884326|4.876010|0.151772|4.146867|0.101865|4.764262|4.179949|3.491208|3.322786|0.080388|2.967233|2.487519|2.231825|2.286016|2.634482|3.091541|5.023825|1.922600|3.234028|2.433083|1.579716|1.533479|1.573395|1.790007|1.855924|1.505508|0.500000| |17.622816|8.778633|5.478184|4.236305|30.470489|6.921370|6.665417|0.251107|4.968299|0.114112|5.221877|4.885934|4.287877|4.068223|0.093198|3.753036|3.054351|2.723999|2.819668|3.330679|4.007274|6.583371|2.280616|3.759443|2.876590|1.827353|1.765148|1.826642|2.129439|2.227272|1.728731|0.302382|0.500000| |17.543672|8.890654|6.752453|4.688879|29.354211|5.794468|4.744472|0.149315|3.679920|0.091721|3.766043|3.428733|3.097579|3.060630|0.073632|2.923446|2.466048|2.281220|2.413471|2.830767|3.213719|5.300022|1.952212|3.228198|2.508878|1.617885|1.558763|1.616635|1.855302|1.945739|1.533596|0.302547|0.302189|0.500000| |6.749522|8.581810|17.726939|8.928347|37.780202|5.722701|4.008190|0.107698|3.376594|0.092141|3.429341|2.868450|2.582363|2.689764|0.067887|2.512427|2.129583|1.970805|2.082546|2.433321|2.750462|4.635839|1.708548|2.881920|2.177606|1.426955|1.361094|1.382069|1.547733|1.640157|1.307756|0.180799|0.136681|0.189039|0.500000| |4.052431|5.661975|8.785841|17.783517|55.366215|5.396360|3.834119|0.094006|3.388174|0.100952|3.194771|2.597418|2.423599|2.681791|0.070004|2.532371|2.145382|1.996179|2.128748|2.505375|2.811722|4.795610|1.728976|2.941563|2.182767|1.435351|1.347196|1.344719|1.490421|1.607893|1.258363|0.105837|0.095751|0.107264|0.204088|0.500000| |6.103494|6.459262|4.812727|4.312610|34.589203|6.966381|7.248937|0.199858|8.651132|0.190144|17.567028|8.740260|5.974400|5.677033|0.134446|4.202364|3.313935|2.754189|2.694968|3.103124|3.982192|6.400138|2.322446|3.991564|2.810172|1.808772|1.743161|1.739756|1.976687|2.067528|1.650321|0.176894|0.177963|0.125782|0.114263|0.098800|0.500000| |3.939977|4.302007|3.615012|3.545300|29.878198|4.965298|5.552010|0.141687|8.718861|0.222186|17.508150|8.861496|6.420825|6.391166|0.172894|4.292312|3.472461|2.804590|2.651950|2.960834|3.778999|5.657942|2.401180|4.248145|2.844194|1.849034|1.779267|1.738541|1.945165|2.034440|1.648906|0.112390|0.114323|0.089419|0.087743|0.085577|0.304207|0.500000| |3.971869|3.665655|2.971532|2.727882|21.469544|3.848618|4.590446|0.143426|5.568414|0.123247|8.353675|17.713472|8.950387|5.619311|0.136476|4.148166|3.583145|2.898526|2.663338|2.862298|3.525406|4.878463|2.527248|4.409720|3.042997|1.971352|1.961300|1.964808|2.236954|2.245487|1.905720|0.114981|0.127912|0.091850|0.075686|0.066494|0.201512|0.193284|0.500000| |3.185827|3.089303|2.533842|2.420268|20.096233|3.475362|4.617175|0.141963|5.570260|0.123364|5.628524|8.937412|17.718468|8.342504|0.193553|6.580885|6.195267|4.444506|3.705511|3.770204|4.689156|5.588635|3.766461|6.541634|4.287023|2.673060|2.651675|2.615393|3.076725|3.101001|2.475310|0.085083|0.103937|0.077445|0.063747|0.059601|0.126749|0.133833|0.206283|0.500000| |2.508360|2.579483|2.206797|2.205252|18.964508|3.009207|3.929050|0.108964|4.501794|0.113243|3.780220|4.340860|6.174156|7.031178|0.199859|8.939857|17.717312|8.987447|5.680263|4.982609|5.658429|5.716663|7.234596|13.122853|6.665265|3.890835|3.578567|3.260611|3.827146|4.219094|2.864597|0.065279|0.078151|0.063302|0.055232|0.055388|0.088694|0.096728|0.102898|0.193305|0.500000| |2.300483|2.403913|2.123176|2.151363|18.215265|2.755840|3.308872|0.090754|3.071996|0.081658|2.529656|2.598821|3.063629|3.542074|0.091784|4.932688|5.661719|8.890053|17.724704|8.977959|5.639682|5.718682|6.876725|8.840111|9.305079|4.689459|3.636924|3.554846|4.361095|6.575246|2.818948|0.057562|0.069771|0.061458|0.053503|0.054853|0.065408|0.064164|0.064641|0.086236|0.124612|0.500000| |2.992265|3.274494|2.835945|2.904098|25.744156|3.929569|4.743807|0.124247|3.904299|0.104120|3.031740|2.938377|3.346010|4.078389|0.100202|5.628242|4.980615|5.638255|8.944135|17.699650|8.899177|9.833769|4.080766|6.053887|5.132798|2.965125|2.546454|2.552448|3.064295|3.854729|2.183893|0.071977|0.090014|0.079831|0.069420|0.072292|0.080102|0.074923|0.071491|0.088166|0.108017|0.216680|0.500000| |4.482611|5.433600|4.326213|4.401571|43.110152|7.510888|9.239336|0.210232|5.728684|0.149094|4.148964|3.694391|3.963752|4.958791|0.114387|5.853867|4.339257|4.077658|4.889502|7.525689|9.488800|25.998402|3.093091|4.902850|3.799579|2.307711|2.087448|2.100353|2.475762|2.850576|1.879358|0.101533|0.133247|0.114621|0.099092|0.101943|0.113655|0.097923|0.087396|0.096898|0.099124|0.115391|0.225936|0.500000| |1.630287|1.661458|1.506003|1.519801|12.357398|1.835190|2.122931|0.058986|2.173810|0.058545|1.944122|2.080485|2.430120|2.579461|0.072647|3.053963|3.873158|4.825596|4.082703|3.164708|2.840783|3.208140|7.622333|14.512123|12.519070|17.686047|8.808376|5.494230|4.917291|5.691591|4.062068|0.042679|0.048891|0.043349|0.038882|0.039602|0.049661|0.051572|0.053835|0.072662|0.109393|0.120162|0.078829|0.062268|0.500000| |1.605644|1.623373|1.474696|1.479434|11.885821|1.773237|2.028516|0.056969|2.014544|0.053923|1.807586|1.925864|2.215335|2.329259|0.063892|2.774032|3.365719|4.283822|3.996570|3.108576|2.696677|3.084922|5.896309|9.286936|12.570979|17.513444|8.848242|6.829578|5.829890|7.134538|4.519712|0.041799|0.048145|0.043221|0.038274|0.038593|0.046892|0.047502|0.050187|0.065815|0.090939|0.126279|0.079871|0.061265|0.301912|0.500000| |1.667145|1.656244|1.485124|1.471526|11.786288|1.800541|2.095708|0.059922|2.160861|0.056715|1.998308|2.225785|2.612574|2.599216|0.072074|2.967790|3.753186|4.259205|3.471120|2.824975|2.663569|3.045227|6.058422|11.285401|9.398217|8.897868|17.525736|8.812910|6.781881|5.714329|6.915420|0.044035|0.050652|0.044233|0.038604|0.038121|0.051050|0.052695|0.058826|0.081805|0.112393|0.096301|0.069835|0.058756|0.215399|0.174053|0.500000| |1.483081|1.477941|1.343154|1.336085|10.593526|1.593916|1.815474|0.051567|1.844982|0.049046|1.709271|1.862285|2.128708|2.146167|0.059527|2.432688|2.935179|3.379133|2.972412|2.457357|2.270683|2.654587|4.512370|8.135468|7.620219|8.859273|17.518447|8.804759|5.514856|4.897021|6.814504|0.039191|0.044553|0.039762|0.035118|0.034897|0.044247|0.045329|0.049472|0.064826|0.084575|0.086268|0.062639|0.052097|0.211621|0.214395|0.302431|0.500000| |1.587907|1.562659|1.412430|1.390744|10.935080|1.669292|1.897460|0.054797|1.864245|0.048948|1.722093|1.875774|2.129417|2.133077|0.057318|2.464033|2.891593|3.423389|3.205427|2.653759|2.384299|2.794987|4.197222|6.651182|7.850890|6.878130|8.923003|17.464066|8.928011|6.820475|8.926372|0.041557|0.048013|0.043091|0.037049|0.036180|0.045201|0.044915|0.049958|0.064542|0.079388|0.096151|0.068865|0.055918|0.140787|0.204352|0.174078|0.216303|0.500000| |2.023383|1.961405|1.717919|1.669097|13.326736|2.117613|2.517684|0.074846|2.497425|0.063321|2.304217|2.632532|3.133494|3.013094|0.078685|3.558053|4.408438|5.044658|4.231696|3.463140|3.243556|3.648988|5.910777|8.787003|9.377298|5.728065|6.787979|8.837586|17.498855|8.880965|6.957234|0.052718|0.063066|0.053890|0.044599|0.042647|0.059434|0.058786|0.069651|0.100464|0.123195|0.114372|0.084610|0.070957|0.127956|0.133432|0.197990|0.138944|0.174349|0.500000| |1.929729|1.859952|1.645257|1.593270|12.527114|1.978032|2.291521|0.068231|2.199739|0.056260|2.032726|2.261423|2.594086|2.533877|0.065699|2.975295|3.445048|4.025303|3.805871|3.200312|2.891539|3.353002|4.428889|6.567069|7.633083|4.925749|5.513051|8.798301|17.513890|8.864955|6.824603|0.049996|0.059653|0.052415|0.043055|0.040911|0.053570|0.051832|0.060279|0.079859|0.092057|0.109588|0.081930|0.067232|0.108178|0.130547|0.138749|0.123359|0.216320|0.302548|0.500000| |1.890917|1.886154|1.685616|1.667557|13.375819|2.052437|2.376786|0.068326|2.263402|0.059244|2.011311|2.155242|2.488175|2.597940|0.068246|3.209649|3.792585|5.041187|5.204817|3.956477|3.260620|3.672875|5.794659|7.854074|12.510637|7.069580|5.739159|6.726294|8.828526|17.523611|4.484465|0.048430|0.057543|0.051339|0.043666|0.043018|0.052723|0.051598|0.055982|0.073840|0.096305|0.173813|0.102514|0.074410|0.144877|0.213865|0.132281|0.128628|0.200194|0.173866|0.215364|0.500000| |2.260347|2.243046|1.953943|1.916835|15.627138|2.475083|2.983060|0.087387|2.807942|0.071665|2.449587|2.671321|3.183221|3.326308|0.084580|4.350478|5.292916|7.440167|7.503958|5.378391|4.379793|4.662317|7.226890|8.926728|12.400945|5.670489|4.902368|5.487881|8.856142|17.687347|4.073112|0.057243|0.070330|0.060637|0.050085|0.048710|0.063598|0.061564|0.068324|0.095519|0.127096|0.219419|0.129710|0.092860|0.127514|0.145060|0.128124|0.107827|0.140187|0.217054|0.213222|0.303346|0.500000| |1.451639|1.415246|1.283939|1.258428|9.790052|1.496526|1.688194|0.048944|1.696172|0.044486|1.611795|1.782367|1.999036|1.939591|0.052790|2.141737|2.481180|2.727672|2.468695|2.134204|2.012858|2.409474|3.263484|5.642274|5.227103|4.517544|6.842316|8.777911|5.470974|4.047559|17.540766|0.038597|0.043798|0.039213|0.033901|0.032830|0.042267|0.042501|0.048396|0.061517|0.071272|0.070403|0.055117|0.047682|0.108052|0.119192|0.171918|0.203371|0.213468|0.141158|0.140091|0.107191|0.094818|0.500000| |1.584455|1.524736|1.372479|1.332356|10.318116|1.601386|1.811957|0.053347|1.790696|0.046406|1.705442|1.900950|2.128705|2.038527|0.054388|2.264380|2.587411|2.842219|2.617222|2.283987|2.149960|2.577324|3.250689|5.367681|5.229122|4.060505|5.463752|8.768611|6.851868|4.509020|17.536038|0.041942|0.048221|0.043018|0.036300|0.034583|0.045028|0.044427|0.051828|0.065800|0.072956|0.074368|0.059152|0.051331|0.094715|0.108143|0.140559|0.139908|0.213293|0.172865|0.203748|0.118564|0.108446|0.301496|0.500000| 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