Version2.2 2021-02-18T15:37:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(sc1)S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(s2)Cl)c3ccc4c(c3)OCO4 C08969483 RHF 6-31G(d) (6D,7F) c1cc(sc1)S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(s2)Cl)c3ccc4c(c3)OCO4 C01[X(C17H14Cl1N1O6S4)] 123 C1 483 Clc1ccc(s1)S(=O)(=O)NC[C@@H](S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2 Clc1ccc(s1)S(=O)(=O)NC[C@@H](S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2 Clc1sc(cc1)[S](=O)(=O)NC[C@H](c2ccc3OCOc3c2)[S](=O)(=O)c4sccc4 InChIKey=QDPFWZNOMYLSFX-CQSZACIVSA-N InChI=1S/C17H14ClNO6S4/c18-15-5-6-17(27-15)29(22,23)19-9-14(28(20,21)16-2-1-7-26-16)11-3-4-12-13(8-11)25-10-24-12/h1-8,14,19H,9-10H2/t14-/m1/s1 InChI=1/C17H14ClNO6S4/c18-15-5-6-17(27-15)29(22,23)19-9-14(28(20,21)16-2-1-7-26-16)11-3-4-12-13(8-11)25-10-24-12/h1-8,14,19H,9-10H2/t14-/m1/s1 c1cc(sc1)S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(s2)Cl)c3ccc4c(c3)OCO4 C01[X(C17H14Cl1N1O6S4)] 123 C01 483 Clc1ccc(s1)S(=O)(=O)NC[C@@H](S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2 ClC1=[CH][CH]=C(S1)S(=O)(=O)NC[C@@H]([S]([O])([O])C1=[CH][CH]=[CH]S1)[C]1[CH][CH][C]2[C]([CH]1)OCO2 [O][S]([O])([C@H](CN[S](=O)(=O)c1sc(Cl)cc1)[C]2[CH][CH][C]3OCO[C]3[CH]2)c4sccc4 InChIKey=QDPFWZNOMYLSFX-CQSZACIVSA-N InChI=1S/C17H14ClNO6S4/c18-15-5-6-17(27-15)29(22,23)19-9-14(28(20,21)16-2-1-7-26-16)11-3-4-12-13(8-11)25-10-24-12/h1-8,14,19H,9-10H2/t14-/m1/s1 InChI=1/C17H14ClNO6S4/c18-15-5-6-17(27-15)29(22,23)19-9-14(28(20,21)16-2-1-7-26-16)11-3-4-12-13(8-11)25-10-24-12/h1-8,14,19H,9-10H2/t14-/m1/s1 3750.1523859300 -3204.8396567 1-A 18059.6100 126 357 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85624 -92.22066 -92.20391 -92.00676 -92.00391 -20.61899 -20.61841 -20.56760 -20.56483 -20.55863 -20.55829 -15.60355 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6.3153 4.8879 1.6993 7.3447 19.2448 2.4031 4.3808 1.4325 1.4283 7.2772 2.1868 3.8761 6.5417 7.1801 4.1195 7.1752 8.4710 2.6235 1.6435 22.2440 9.0598 2.9055 17.9072 12.3078 5.9455 138.6658 9.4337 181.8343 19.6955 3.9022 8.5671 0.6387 25.4880 4.3399 8.6852 9.3533 29.2837 34.6465 183.9981 15.9515 34.4768 132.4944 35.7464 68.3746 99.2919 85.1528 65.4622 65.2442 135.1056 185.0217 40.7287 0.7392 0.7125 0.7419 0.7490 0.7500 0.7373 0.6851 0.6322 0.6271 0.7407 0.7487 0.7174 0.7338 0.0533 0.5924 0.3592 0.4705 0.4135 0.3206 0.7500 0.6953 0.3584 0.5008 0.5780 0.2735 0.4194 0.7170 0.5118 0.6132 0.4721 0.7229 0.5045 0.6740 0.7285 0.5268 0.6348 0.6669 0.7327 0.7443 0.4714 0.7500 0.3592 0.7206 0.3140 0.0512 0.6082 0.3577 0.4434 0.6657 0.7355 0.4428 0.7358 0.3178 0.6781 0.7491 0.0697 0.1191 0.3777 0.6911 0.0469 0.3865 0.5933 0.1845 0.7338 0.7109 0.4081 0.7496 0.4795 0.7399 0.7286 0.4600 0.4237 0.5986 0.4020 0.6807 0.1400 0.1966 0.6533 0.1045 0.1438 0.2948 0.0523 0.7441 0.3022 0.7470 0.7084 0.7234 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0.6177 0.7653 0.1105 0.2746 0.4848 0.4870 0.7248 0.4365 0.7002 0.7680 0.2585 0.8319 0.4832 0.2801 0.3127 0.3190 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 43 6 6 6 16 6 16 8 8 6 1 6 7 16 8 8 6 6 6 6 16 17 6 6 6 6 6 6 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 12.00000 31.97207 15.99491 15.99491 12.00000 1.00783 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 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 10097.9154 27276.3275 31039.2782 0.99997 0.00785 -0.00000 -0.00785 0.99997 -0.00271 -0.00002 0.00271 1.00000 1 0.00858 0.00318 0.00279 0.17872 0.06617 0.05814 15.64 21.18 34.04 41.19 49.74 59.18 76.63 82.12 118.96 140.16 155.93 179.17 201.16 232.20 248.65 284.71 313.22 331.95 347.98 371.58 391.24 409.02 425.46 430.81 496.01 532.23 556.94 586.40 604.95 630.01 674.51 699.55 735.77 746.63 750.16 800.55 836.74 867.87 886.99 896.11 925.50 944.33 959.71 1001.30 1019.38 1031.60 1065.52 1075.49 1140.85 1154.27 1158.76 1171.49 1177.47 1196.90 1256.66 1301.84 1340.13 1353.03 1354.77 1382.64 1426.50 1452.88 1462.80 1505.80 1534.96 1543.85 1572.98 1597.23 1618.65 1625.40 1640.51 1650.50 1666.57 1685.17 1702.06 1731.88 1749.10 1752.51 1764.28 1788.73 1815.45 1818.68 1860.95 1902.12 1934.31 1945.08 1959.82 1988.57 2024.45 2042.66 2064.79 2099.12 2101.08 2132.71 2136.96 2176.53 2214.98 2268.76 2282.01 2317.78 2326.63 2351.43 2389.11 2415.70 2465.66 2500.05 2528.49 2611.69 2625.41 4655.21 4685.91 4731.65 4802.18 4803.82 4885.55 4894.51 4907.55 4917.39 4923.35 4933.17 4940.95 4953.79 5459.65 0.322291 0.347348 0.348292 0.261101 -3204.517366 -3204.492308 -3204.491364 -3204.578556 2.924434D-04 MUNgauss RevisionA2.1 retrievium 18-Feb-2021 DUDE c1cc(sc1)S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(s2)Cl)c3ccc4c(c3)OCO4 C08969483 RHF 6-31G(d) (6D,10F) C1 490.939252 |X|Y|Z| 111.759635 61.531636 42.228552 66.221123 24 6 7 8 16 17 1 2 4 |36.858105| |13.345689|36.858105| |8.261991|14.091984|36.858105| |7.428529|7.413170|11.018024|388.023441| |14.111794|8.269731|7.799116|78.984333|36.858105| |4.773632|6.931538|10.884869|44.255338|4.568786|388.023441| |3.931428|4.986487|7.346492|42.118834|4.069553|94.340470|73.516695| |4.346597|6.381700|7.395448|32.488314|3.869499|93.893966|13.622344|73.516695| |3.942819|5.192292|6.683296|34.384137|3.804524|74.790893|12.778073|13.004702|36.858105| |4.204590|5.655667|6.467203|32.080167|3.854073|58.222737|9.678637|12.397019|17.610847|0.500000| |3.042433|3.814598|4.532564|25.384555|2.935552|49.597133|10.543519|11.115757|12.345757|0.247727|36.858105| |2.906873|3.678198|4.055423|22.107431|2.702664|41.705800|8.453600|11.792114|7.719426|0.209407|13.093405|53.358707| |2.347077|2.826002|3.014027|17.495524|2.200358|27.923285|6.188123|7.769789|4.792589|0.133167|7.077519|15.950724|388.023441| |2.282900|2.735626|2.803825|16.184000|2.099081|24.779204|5.404696|7.303839|3.938364|0.115021|4.998806|10.632869|95.034274|73.516695| |2.198421|2.583983|2.763679|16.594213|2.090191|24.541095|5.547022|6.358795|4.504433|0.125586|6.438670|10.550731|94.857658|13.521987|73.516695| |2.088187|2.467113|2.678172|16.082280|1.996981|24.893133|5.991465|6.805088|3.902717|0.101769|5.580317|9.476225|76.983551|13.242185|13.234461|36.858105| |1.983681|2.328014|2.493748|15.044997|1.890147|22.703631|5.544108|6.422438|3.303524|0.087071|4.313302|7.221070|48.984685|11.336187|8.913377|14.144827|36.858105| |1.798868|2.072322|2.236919|13.911613|1.740397|19.944166|5.091646|5.427897|2.850624|0.073963|3.594128|5.451770|33.772159|7.706940|7.022998|8.241522|13.312422|36.858105| |1.759523|2.013074|2.203284|13.943296|1.723980|19.642565|5.120439|5.120941|2.897269|0.073882|3.718625|5.289184|32.440532|6.882722|7.302913|7.800917|8.299221|14.164016|36.858105| |1.911124|2.207673|2.440566|15.288606|1.871894|22.201587|5.656889|5.646054|3.535310|0.089177|4.927811|6.800887|44.291853|8.149041|10.745333|10.985680|7.409205|7.393335|11.040593|388.023441| |1.571160|1.762381|1.928751|12.586325|1.559709|16.639968|4.445090|4.225537|2.422688|0.061771|2.948563|4.008416|23.279413|5.111810|5.550816|4.616593|4.807027|6.959021|11.093843|45.405671|448.794386| |3.732945|4.463711|5.776103|36.342996|3.862107|48.678918|10.744512|8.584350|12.564455|0.247516|7.472647|6.843497|26.488103|5.522990|6.738493|3.211933|2.747152|2.472050|2.583248|22.318600|18.070208|36.858105| |3.207159|3.668986|4.749702|33.594570|3.456145|40.206927|10.887402|7.266359|7.511522|0.155160|6.110448|5.715427|23.573787|4.896766|6.027879|3.070237|2.651841|2.468368|2.641826|22.595968|18.986603|13.751607|36.858105| |2.863945|3.101518|3.811459|29.423042|3.165881|29.067283|7.843140|5.639599|4.975484|0.115860|4.311103|4.434658|19.466718|4.144049|5.098167|2.573021|2.258124|2.143091|2.308330|19.364824|17.129412|7.838757|13.614921|36.858105| |2.897348|3.051317|3.597501|28.050543|3.201232|25.664321|6.469516|5.137335|4.470606|0.112003|3.772488|4.060533|18.085502|3.924420|4.808724|2.326688|2.049869|1.928861|2.054198|17.169171|15.229105|6.938204|8.079055|13.952813|36.858105| |3.266676|3.462906|3.985120|29.596906|3.515912|27.488700|6.436155|5.540820|5.084349|0.135376|4.033568|4.407927|19.292865|4.222535|5.144541|2.385163|2.091685|1.929596|2.025380|17.039250|14.738731|8.047576|6.978615|7.939413|13.791466|36.858105| |3.777014|4.263686|5.016218|33.462459|3.899023|35.617259|7.711732|6.962442|7.602459|0.207533|5.275322|5.576743|23.038794|4.987342|6.047396|2.742708|2.376437|2.144011|2.226285|18.979908|15.796286|13.548704|7.875094|6.746508|7.932423|13.968582|36.858105| |2.986741|3.037129|3.313616|24.992472|3.198948|22.115594|5.174893|4.668807|3.845565|0.107410|3.204382|3.701163|16.778594|3.761638|4.498478|2.081039|1.847955|1.713287|1.789626|14.835002|13.162239|5.185676|4.682484|5.402125|8.541702|14.052390|7.767801|73.516695| |2.548519|2.565016|2.814762|21.849933|2.773842|19.141530|4.664369|4.076674|3.202005|0.086813|2.795585|3.239829|15.035150|3.369057|4.042917|1.917840|1.714025|1.614927|1.702541|13.986701|12.752398|4.211795|4.222458|5.359131|8.601227|8.601989|5.363493|24.036953|36.858105| |2.549593|2.600854|2.954857|23.485126|2.827000|20.569089|5.204672|4.279959|3.405769|0.088413|2.991061|3.370204|15.505974|3.426575|4.139514|2.018285|1.801347|1.712785|1.822889|14.980137|13.748008|4.667364|5.198670|7.759154|14.073981|8.549100|5.404836|14.923168|13.515580|73.516695| |17.762333|8.610574|5.740643|37.630543|8.887322|27.467904|5.777391|6.597755|3.336460|0.100410|2.678951|3.567521|15.438459|3.819557|3.626391|1.930515|1.847299|1.676880|1.632692|12.527672|11.745146|3.158229|2.743456|2.496772|2.556097|2.880668|3.261444|4.827498|2.336338|4.088442|0.500000| |8.580162|17.762121|8.914436|37.594121|5.737787|45.525650|8.003670|12.511791|5.020419|0.160308|3.866722|5.393397|21.597688|5.376556|4.835786|2.596500|2.465550|2.157255|2.065991|16.079929|14.337952|4.063170|3.322746|2.802456|2.756477|3.135152|3.880280|4.946066|2.357511|4.211032|0.200788|0.500000| |8.769485|5.703556|5.461569|55.702373|17.779128|26.110812|6.073929|5.660099|3.190004|0.089367|2.550352|3.205889|13.972196|3.342257|3.352035|1.801797|1.712325|1.592193|1.582838|12.145772|11.629459|3.324448|3.070621|2.923505|3.002086|3.238776|3.426635|5.420414|2.705887|4.870254|0.203637|0.122607|0.500000| |2.750506|3.319014|3.834054|22.730200|2.681794|36.960990|8.276663|8.304883|8.953994|0.206973|17.664163|12.602849|48.767425|8.383735|13.599101|5.294803|3.970492|3.380450|3.614899|35.964179|23.412890|7.272645|6.074948|4.500767|4.020326|4.314708|5.522326|6.091128|2.995779|5.664235|0.068226|0.092837|0.065862|0.500000| |2.849979|3.507205|4.267372|24.906782|2.811182|47.880372|12.062752|10.450493|8.766451|0.174920|17.557489|12.234215|43.173703|7.840470|9.653766|5.817530|4.580087|3.973551|4.221480|39.479395|26.791915|6.490057|6.278521|4.389906|3.643446|3.681498|4.523981|5.229494|2.648533|5.174552|0.069589|0.096917|0.068424|0.301595|0.500000| |3.091555|4.016106|4.363715|22.903795|2.823072|46.235502|8.998731|15.697983|6.958757|0.192185|9.057090|25.878402|60.887080|13.186545|10.138356|6.202047|5.333898|3.996332|3.707002|31.192522|22.727825|4.525655|3.836302|3.006848|2.754447|2.976617|3.725362|4.493400|2.220057|4.104883|0.077352|0.123792|0.067742|0.179753|0.208374|0.500000| |2.018113|2.376675|2.496309|14.873371|1.897887|22.373341|5.328592|6.597896|3.168710|0.085595|3.958389|6.926958|45.171672|12.454714|8.006487|8.936436|17.764488|8.585093|5.754632|37.578768|31.103474|2.603358|2.469950|2.110786|1.939201|2.000509|2.282950|3.165834|1.642087|3.041809|0.052573|0.071083|0.047677|0.099749|0.112752|0.151288|0.500000| |1.698784|1.939021|2.075097|13.023936|1.644104|18.100481|4.648670|4.950052|2.520619|0.065912|3.052202|4.588541|27.329438|6.569641|5.794161|5.729485|8.575133|17.773752|8.913506|37.520970|50.948687|2.210008|2.213594|1.946264|1.761164|1.758448|1.937842|2.799382|1.490811|2.805594|0.044234|0.056068|0.041993|0.079577|0.092885|0.095666|0.200317|0.500000| |3.023876|3.500796|4.567265|31.624477|3.235066|42.226540|13.169010|7.648236|6.945384|0.140038|6.384261|5.915414|24.399415|5.018021|6.065380|3.327574|2.888536|2.724594|2.942793|24.954235|21.141638|8.931910|17.763872|8.938447|5.725279|5.010469|5.618364|6.590383|3.449080|7.420749|0.072101|0.089133|0.079885|0.165689|0.208726|0.111892|0.073797|0.067608|0.500000| |2.555811|2.730878|3.307076|25.977842|2.838232|25.291811|7.121593|5.048467|4.056238|0.095774|3.720005|3.944517|17.794072|3.812197|4.641339|2.427240|2.155695|2.086618|2.269340|18.703369|17.239602|5.594347|8.811393|17.751851|8.932349|5.640619|4.888636|7.763872|4.649490|12.165586|0.062567|0.069006|0.074106|0.107053|0.109188|0.075058|0.055703|0.052968|0.214140|0.500000| |4.010743|4.552187|4.967045|31.224759|3.935726|33.819528|6.930650|7.011908|7.011735|0.229385|4.936025|5.631774|23.340638|5.185155|6.098508|2.689532|2.342872|2.085611|2.134724|18.085112|15.028736|8.770252|5.601336|4.887979|5.645238|8.966121|17.741043|12.239866|4.667882|7.782460|0.097888|0.118250|0.095449|0.141923|0.113714|0.105377|0.063411|0.052522|0.123316|0.106464|0.500000| |2.273688|2.310501|2.507291|18.904010|2.425592|17.464576|4.252603|3.793067|2.951697|0.080546|2.668610|3.126095|14.826726|3.319053|4.056005|1.892418|1.684862|1.590946|1.685776|13.920430|12.673653|3.756394|3.764647|4.637334|6.669306|6.669234|4.640936|16.559685|17.599806|16.562172|0.058544|0.060007|0.065582|0.080964|0.070119|0.059024|0.044705|0.040746|0.087491|0.115384|0.115845|0.500000| |2.501957|2.453694|2.652691|21.106381|2.756239|17.583468|4.298097|3.780921|2.829619|0.077359|2.468607|2.916418|13.590558|3.087860|3.608628|1.745621|1.578753|1.493091|1.564368|12.657559|11.786388|3.580474|3.588127|4.415823|6.319607|6.318662|4.418006|16.589823|17.670889|16.589019|0.064350|0.062359|0.076468|0.072161|0.065424|0.056250|0.042260|0.038557|0.083940|0.110954|0.111302|0.297120|0.500000| 3201.716214 -15082.469525 5203.367798 -277.606821 -6954.992333 3750.152656 -3204.839678 2.000976 40D0A00000000001 44EDB15499F533E0 446E29FC8C25CB0C 41EC9BA325800000 C040000000000000 442D758444C1DF83