Version2.1 2020-12-16T18:09:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)[C@@H]1CCc2c(cc3c(c(sc3n2)C(=O)NCCc4ccc(c(c4)OC)OC)N)C1 C00691704 RHF 6-31G(d) (6D,7F) CC(C)(C)[C@@H]1CCc2c(cc3c(c(sc3n2)C(=O)NCCc4ccc(c(c4)OC)OC)N)C1 C01[X(C26H33N3O3S1)] 192 C1 565 COc1cc(CCNC(=O)c2sc3c(c2N)cc2c(n3)CC[C@H](C2)C(C)(C)C)ccc1OC COc1cc(CCNC(=O)c2sc3c(c2N)cc2c(n3)CC[C@H](C2)C(C)(C)C)ccc1OC COc1ccc(CCNC(=O)c2sc3nc4CC[C@H](Cc4cc3c2N)C(C)(C)C)cc1OC InChIKey=HGCUWWGJENIKSY-QGZVFWFLSA-N InChI=1S/C26H33N3O3S/c1-26(2,3)17-7-8-19-16(13-17)14-18-22(27)23(33-25(18)29-19)24(30)28-11-10-15-6-9-20(31-4)21(12-15)32-5/h6,9,12,14,17H,7-8,10-11,13,27H2,1-5H3,(H,28,30)/t17-/m1/s1 InChI=1/C26H33N3O3S/c1-26(2,3)17-7-8-19-16(13-17)14-18-22(27)23(33-25(18)29-19)24(30)28-11-10-15-6-9-20(31-4)21(12-15)32-5/h6,9,12,14,17H,7-8,10-11,13,27H2,1-5H3,(H,28,30)/t17-/m1/s1/f/h28H CC(C)(C)[C@@H]1CCc2c(cc3c(c(sc3n2)C(=O)NCCc4ccc(c(c4)OC)OC)N)C1 C01[X(C26H33N3O3S1)] 192 C01 565 COc1cc(CCNC(=O)c2sc3c(c2N)cc2c(n3)CC[C@H](C2)C(C)(C)C)ccc1OC CO[C]1[CH][C]([CH][CH][C]1OC)CCNC(=O)C1=[C]([C]2[C]([N][C]3[C]([CH]2)C[C@@H](CC3)C(C)(C)C)S1)N CO[C]1[CH][CH][C]([CH][C]1OC)CCNC(=O)C2=C(N)[C]3[CH][C]4C[C@@H](CC[C]4[N][C]3S2)C(C)(C)C InChIKey=HGCUWWGJENIKSY-QGZVFWFLSA-N InChI=1S/C26H33N3O3S/c1-26(2,3)17-7-8-19-16(13-17)14-18-22(27)23(33-25(18)29-19)24(30)28-11-10-15-6-9-20(31-4)21(12-15)32-5/h6,9,12,14,17H,7-8,10-11,13,27H2,1-5H3,(H,28,30)/t17-/m1/s1 InChI=1/C26H33N3O3S/c1-26(2,3)17-7-8-19-16(13-17)14-18-22(27)23(33-25(18)29-19)24(30)28-11-10-15-6-9-20(31-4)21(12-15)32-5/h6,9,12,14,17H,7-8,10-11,13,27H2,1-5H3,(H,28,30)/t17-/m1/s1/f/h28H 3262.3367551896 -1789.2502804 1-A 38508.4508 125 440 565 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1151.43 1169.65 1184.38 1213.92 1216.96 1223.96 1254.64 1306.66 1330.50 1339.39 1404.81 1409.64 1437.30 1455.37 1460.05 1482.85 1506.58 1513.94 1517.46 1524.06 1534.65 1584.14 1612.02 1618.90 1633.62 1640.71 1665.75 1685.71 1703.88 1726.83 1727.71 1737.88 1777.91 1779.81 1840.97 1844.43 1852.62 1862.36 1862.72 1868.81 1880.41 1883.13 1904.89 1918.85 1920.95 1950.49 1951.53 1968.41 1985.66 2008.09 2011.97 2026.92 2047.60 2071.17 2084.13 2086.85 2104.86 2109.21 2124.69 2147.91 2193.32 2219.47 2225.34 2236.31 2241.35 2243.75 2247.55 2281.53 2285.55 2328.12 2335.32 2345.15 2347.20 2347.82 2353.22 2355.90 2357.28 2358.83 2369.90 2375.75 2376.20 2380.62 2384.28 2389.71 2390.26 2390.69 2402.31 2454.16 2456.18 2478.91 2529.22 2577.34 2601.26 2613.49 2639.59 2711.59 4553.29 4600.48 4601.40 4602.55 4605.91 4607.66 4608.92 4616.01 4616.27 4625.48 4663.94 4681.34 4684.26 4690.53 4692.21 4692.80 4695.17 4698.08 4701.69 4708.87 4710.93 4714.56 4728.62 4777.80 4782.69 4783.85 4831.75 4839.17 4873.95 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|5.878248|7.323714|4.864255|6.411426|12.387492|0.248868|7.673397|6.388256|7.445465|12.533023|7.569283|5.023924|3.738053|3.111042|22.737523|4.513928|6.846575|2.530727|4.265904|3.048147|1.924727|1.817288|1.593632|1.526746|1.374246|1.295768|1.336000|1.473087|2.214566|1.257203|2.111218|1.142373|4.734942|36.858105| |17.565179|8.706244|6.956865|5.501684|6.631528|0.139799|6.872302|4.454089|3.778344|3.948403|3.166206|2.674485|2.245122|2.037938|15.383478|2.663507|4.136851|1.766641|2.991358|2.235585|1.463525|1.415796|1.273324|1.219761|1.119654|1.072777|1.108950|1.204610|1.869985|1.070269|1.772591|0.960340|2.897070|5.141592|0.500000| |17.553358|8.692770|5.494435|6.810376|6.721767|0.137810|5.693476|4.056590|3.853868|4.470258|3.675612|2.961696|2.485685|2.191050|15.969610|2.804976|4.188549|1.892507|3.243185|2.352261|1.537011|1.492497|1.337607|1.289482|1.178620|1.120269|1.151465|1.252863|1.928522|1.096371|1.845746|1.003481|3.285231|6.459709|0.301601|0.500000| |17.541165|8.797694|6.946979|7.087548|5.421453|0.123602|4.674548|3.415748|3.101922|3.406185|2.873681|2.411552|2.074594|1.866632|13.689219|2.329592|3.485251|1.641298|2.822837|2.065652|1.365916|1.323395|1.199702|1.160424|1.069819|1.021629|1.048182|1.131883|1.765815|1.004386|1.694054|0.923458|2.750412|4.555754|0.302644|0.302695|0.500000| |6.980944|8.775630|17.544555|7.075281|5.471776|0.146028|4.607767|3.495919|3.021380|3.165646|2.646159|2.272517|1.955356|1.785414|13.326627|2.248786|3.422534|1.573375|2.692779|1.996514|1.321740|1.261648|1.148814|1.110283|1.027594|0.985114|1.011830|1.089456|1.710931|0.975023|1.638029|0.892596|2.557669|4.019801|0.173327|0.141459|0.209807|0.500000| |5.505244|8.732714|17.534703|6.970252|6.903002|0.221035|5.430710|4.264501|3.596900|3.700589|3.009031|2.577212|2.177579|1.986336|15.023947|2.579690|3.999898|1.729198|2.937713|2.188414|1.435749|1.352585|1.225284|1.180495|1.088571|1.042710|1.073337|1.159991|1.811424|1.033224|1.728481|0.939657|2.804017|4.615576|0.140962|0.122263|0.141621|0.301886|0.500000| |6.883343|8.675110|17.576206|5.517012|6.766997|0.177407|6.665396|4.655271|3.651652|3.602866|2.880938|2.497970|2.103294|1.939693|14.922287|2.554227|4.049026|1.687594|2.845896|2.154357|1.412969|1.343479|1.215136|1.164044|1.073380|1.032407|1.067853|1.155746|1.807813|1.036375|1.711356|0.927219|2.682829|4.423687|0.206555|0.140245|0.169866|0.303063|0.301607|0.500000| |7.008093|8.684820|5.525188|17.567863|6.600657|0.159876|4.455791|3.575344|3.625491|4.528599|3.928853|3.059207|2.600528|2.236613|15.764113|2.769471|3.986372|1.939544|3.381981|2.372293|1.554027|1.486936|1.338308|1.304808|1.193589|1.126219|1.147326|1.243981|1.912548|1.078213|1.856909|1.016137|3.542832|6.945701|0.140875|0.205363|0.179079|0.144371|0.140367|0.122276|0.500000| |5.503524|8.721327|6.839028|17.527246|6.968990|0.207495|4.513188|3.735993|3.655483|4.325088|3.678378|2.956527|2.506515|2.191579|15.740443|2.752384|4.033186|1.901129|3.293582|2.343162|1.534437|1.447802|1.307096|1.272325|1.167257|1.105178|1.127575|1.220377|1.885059|1.064670|1.825600|0.998185|3.348671|6.062944|0.122302|0.140146|0.142298|0.169585|0.203891|0.139506|0.301205|0.500000| |6.864620|8.783527|7.204234|17.547788|5.463082|0.142421|4.004236|3.182227|3.027643|3.465840|3.003425|2.480271|2.149429|1.906620|13.696700|2.334877|3.416470|1.680191|2.921843|2.092038|1.385056|1.324935|1.204529|1.174489|1.083469|1.029159|1.049048|1.130083|1.760838|0.995242|1.707367|0.935205|2.897332|4.733521|0.141408|0.164967|0.210117|0.220717|0.178051|0.144652|0.303039|0.301922|0.500000| |6.705459|6.465712|5.130658|4.452792|8.822502|0.174639|17.523051|8.873117|6.649663|6.212265|4.395317|3.687428|2.898911|2.628277|20.783406|3.856286|6.528682|2.190292|3.613772|2.759904|1.759689|1.684788|1.485987|1.404295|1.273607|1.219353|1.272274|1.400582|2.135418|1.229046|1.995910|1.072267|3.560063|7.139489|0.220645|0.182515|0.135990|0.116017|0.123148|0.155814|0.119662|0.110930|0.104885|0.500000| |5.970239|6.861020|6.875616|4.485730|8.729447|0.206953|17.586947|8.913182|5.525459|4.874334|3.602749|3.136721|2.530737|2.344018|18.785018|3.356545|5.737649|1.984923|3.279248|2.534613|1.630963|1.544595|1.376688|1.303488|1.191037|1.146060|1.195441|1.307552|2.018287|1.163739|1.885916|1.014300|3.114753|5.529062|0.196606|0.140433|0.130246|0.142222|0.167001|0.245726|0.110520|0.116644|0.108179|0.303877|0.500000| |3.708793|4.005008|3.713666|3.173481|5.492481|0.143710|8.786314|17.577299|8.999751|5.730749|4.282751|4.075646|3.156401|3.026329|26.692881|4.977963|10.182993|2.470003|3.931347|3.187826|1.991431|1.865310|1.627846|1.512315|1.365279|1.316833|1.392160|1.546523|2.343138|1.363719|2.145188|1.140986|3.647238|4.893811|0.113235|0.100299|0.085776|0.086013|0.099992|0.113943|0.084613|0.086454|0.076886|0.217095|0.210044|0.500000| |3.752054|4.535834|4.362515|3.629894|6.681750|0.208162|8.840650|17.508419|9.007180|6.116752|4.440569|4.086950|3.150083|2.964536|25.351783|4.788481|9.329409|2.424810|3.904501|3.093023|1.939848|1.786089|1.570243|1.473098|1.334173|1.282115|1.345461|1.486146|2.261001|1.306980|2.094260|1.119770|3.679029|5.391451|0.108723|0.098235|0.087567|0.097120|0.126151|0.129813|0.093379|0.103942|0.086169|0.174088|0.218997|0.304449|0.500000| |3.317759|3.647426|2.910081|3.726714|4.558985|0.120251|3.921613|4.088799|5.656407|8.940721|17.692306|8.867633|6.596140|4.560190|28.497026|5.670314|6.732553|3.542925|6.126715|3.953606|2.435036|2.282647|1.954907|1.886282|1.661864|1.534989|1.570951|1.754410|2.553921|1.431752|2.466105|1.336155|9.051299|7.037039|0.084738|0.102948|0.080217|0.072197|0.080289|0.075724|0.117447|0.105160|0.086336|0.108037|0.089516|0.098206|0.102440|0.500000| |1.686281|1.764672|1.626498|1.694558|2.050796|0.057205|2.127377|2.480354|2.938522|2.768534|3.130057|4.051683|4.874207|7.443549|51.947641|4.459383|4.901119|9.376913|10.873029|26.096531|9.047196|6.355806|4.394985|3.570459|2.891360|2.727101|3.053593|3.875492|4.765406|2.762233|4.089319|2.065917|5.395347|2.273390|0.046894|0.048785|0.042844|0.041532|0.045632|0.045304|0.048448|0.048008|0.042932|0.058765|0.054044|0.069899|0.066773|0.079077|0.500000| |1.408739|1.468976|1.371931|1.431700|1.660823|0.046571|1.698144|1.918698|2.185374|2.108164|2.345043|2.821355|3.337358|4.283197|27.970513|2.938302|3.440696|5.806385|9.038145|12.605153|17.574089|8.806240|6.879449|5.076745|3.998863|3.812431|4.443117|6.066129|6.563966|3.696058|5.445662|2.653650|4.139878|1.811714|0.039030|0.040552|0.036338|0.035488|0.038616|0.038075|0.040854|0.040666|0.036778|0.046826|0.043903|0.053760|0.052426|0.061579|0.228347|0.500000| |1.441771|1.508765|1.396439|1.491801|1.701306|0.047738|1.705255|1.904554|2.202095|2.188981|2.504240|3.012648|3.771273|4.717006|26.925121|2.970065|3.402122|7.286655|13.465389|12.577609|17.643670|8.842049|6.893864|6.039326|4.415603|3.807100|4.000068|5.081095|5.737765|3.045185|5.412606|2.750259|4.928558|1.886652|0.039537|0.041748|0.037249|0.036191|0.039361|0.038379|0.042928|0.042527|0.038253|0.046984|0.043785|0.052442|0.051931|0.067162|0.181875|0.303023|0.500000| |1.477497|1.513384|1.384550|1.488623|1.695601|0.046571|1.714051|1.885539|2.182308|2.193660|2.519722|2.991040|3.734703|4.465932|25.262345|2.896036|3.330071|6.332753|11.937480|9.533060|8.909920|17.584006|8.893865|7.141318|4.710727|3.960140|4.201227|5.648312|5.889104|3.125509|5.508792|2.782791|5.030604|1.903470|0.040652|0.043337|0.038151|0.036009|0.038470|0.038159|0.043293|0.041756|0.038236|0.048261|0.043791|0.052442|0.050200|0.068300|0.157121|0.174048|0.213678|0.500000| |1.442589|1.473474|1.360682|1.429034|1.655679|0.045479|1.707164|1.899307|2.166152|2.112734|2.358298|2.803900|3.312260|4.091254|26.104661|2.866279|3.365932|5.283175|8.524991|9.520206|8.855537|17.527205|8.881790|5.684469|4.214511|3.965752|4.723713|7.114508|6.792102|3.841974|5.542457|2.682296|4.201219|1.827037|0.040119|0.042026|0.037188|0.035319|0.037768|0.037862|0.041177|0.039988|0.036768|0.048112|0.043915|0.053767|0.050635|0.062473|0.183870|0.211227|0.173884|0.303136|0.500000| |1.278934|1.313268|1.213557|1.310932|1.443746|0.039962|1.438575|1.555129|1.760207|1.789567|2.024417|2.299027|2.767963|3.078522|18.140657|2.200423|2.612654|3.997067|8.231195|5.700211|5.540660|6.990224|8.949302|17.709119|8.914383|5.646358|4.948637|5.657552|6.520352|3.140966|7.446171|3.920778|3.923354|1.599948|0.034988|0.037291|0.033428|0.031863|0.033881|0.033269|0.038043|0.036957|0.034026|0.040223|0.037175|0.042891|0.041970|0.056102|0.098665|0.129539|0.173947|0.213614|0.143772|0.500000| |1.099089|1.125236|1.052127|1.124892|1.220386|0.033865|1.217675|1.303901|1.443009|1.458459|1.610315|1.781958|2.051233|2.230860|13.946871|1.730946|2.115743|2.688595|5.232515|3.883974|3.560048|4.097092|5.654363|8.932238|17.758696|8.948410|5.637503|4.977426|7.594206|3.331315|12.550489|7.511034|2.880292|1.329139|0.030139|0.031829|0.028970|0.027819|0.029401|0.028899|0.032442|0.031701|0.029478|0.033990|0.031833|0.036083|0.035442|0.044676|0.071461|0.093971|0.107199|0.112189|0.097281|0.217094|0.500000| |1.228222|1.255442|1.178874|1.220270|1.390074|0.038477|1.433608|1.580692|1.747626|1.692911|1.838628|2.110962|2.384283|2.806095|19.062710|2.181759|2.669585|3.379885|5.704136|5.768803|5.607486|7.037600|8.917341|5.683965|4.976052|5.633405|8.966327|17.743481|12.618627|7.553440|7.594828|3.331871|3.074931|1.498985|0.034252|0.035402|0.031968|0.030813|0.032853|0.032895|0.034848|0.034243|0.031716|0.040130|0.037486|0.044883|0.042792|0.048996|0.116179|0.176627|0.130727|0.144025|0.214683|0.124511|0.107975|0.500000| |1.093939|1.109978|1.051431|1.076670|1.213825|0.033524|1.257514|1.370090|1.482043|1.432329|1.525873|1.707014|1.867155|2.117829|14.831647|1.769481|2.227098|2.405326|4.108400|3.838180|3.329522|3.850784|4.579295|3.757597|3.803468|4.753458|7.048395|6.744560|16.444099|17.550358|7.518617|3.240555|2.428834|1.291281|0.030645|0.031400|0.028661|0.027651|0.029223|0.029455|0.030625|0.030093|0.028204|0.035306|0.033228|0.039133|0.037160|0.040828|0.079227|0.101363|0.083357|0.091155|0.116579|0.086951|0.088273|0.227076|0.500000| |1.094934|1.120870|1.066145|1.088715|1.230381|0.034247|1.271503|1.395648|1.510550|1.453029|1.547795|1.741949|1.908785|2.189427|15.448522|1.817659|2.284075|2.507612|4.252588|4.089734|3.630314|3.859679|4.575163|3.753153|3.798930|4.748702|7.044743|6.742651|16.443663|17.548637|7.511022|3.237127|2.464422|1.304378|0.030626|0.031292|0.028663|0.027979|0.029805|0.029842|0.030852|0.030613|0.028481|0.035399|0.033640|0.039737|0.038193|0.041253|0.084466|0.117798|0.091798|0.088984|0.111892|0.086844|0.088158|0.226866|0.298993|0.500000| |1.007496|1.025539|0.977966|0.997969|1.115418|0.030956|1.151204|1.249684|1.340445|1.296480|1.372909|1.521507|1.650923|1.850702|13.017473|1.574960|1.999940|2.079675|3.586093|3.261489|2.797699|3.044720|3.612773|3.192211|3.418176|4.410712|5.890840|4.914165|17.031128|17.642854|7.774030|3.344626|2.158833|1.177927|0.028194|0.028784|0.026503|0.025793|0.027270|0.027379|0.028285|0.027976|0.026240|0.032157|0.030589|0.035581|0.034151|0.036842|0.066962|0.085966|0.072665|0.073813|0.087867|0.075185|0.082079|0.147157|0.299967|0.299991|0.500000| |0.919458|0.937821|0.888876|0.933838|1.005991|0.027964|1.010521|1.075204|1.162973|1.162328|1.251561|1.360162|1.505575|1.620938|10.686266|1.347042|1.691926|1.849903|3.433468|2.698033|2.330337|2.539212|3.176286|3.616501|4.912389|5.892248|4.406533|3.413772|7.764057|3.342222|17.026937|17.642040|2.073512|1.074658|0.025354|0.026408|0.024404|0.023640|0.024842|0.024537|0.026703|0.026273|0.024688|0.028176|0.026748|0.029955|0.029410|0.034533|0.052096|0.065617|0.066856|0.067221|0.065947|0.089155|0.146584|0.082076|0.084282|0.084207|0.090727|0.500000| |0.978271|1.002760|0.947220|1.002161|1.080082|0.030102|1.079401|1.152295|1.256607|1.261363|1.370557|1.498618|1.681820|1.816461|11.755395|1.473623|1.832953|2.112939|3.991188|3.071275|2.712184|2.918687|3.736016|4.580489|6.746139|7.058660|4.753646|3.799236|7.515680|3.238469|16.444376|17.548861|2.332792|1.160514|0.026884|0.028136|0.025911|0.025136|0.026538|0.026067|0.028712|0.028293|0.026411|0.030012|0.028458|0.031949|0.031554|0.037905|0.058193|0.075499|0.080286|0.077533|0.073148|0.113401|0.225814|0.088219|0.081775|0.084920|0.084278|0.299946|0.500000| 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|2.351078|2.529438|2.166008|2.621017|2.954108|0.081534|2.699199|2.905636|3.738086|4.532449|6.701684|7.170743|9.466426|5.886096|29.488173|4.784474|5.159176|4.890321|9.355431|4.956184|3.048677|2.811117|2.373349|2.332316|2.009957|1.809318|1.827137|2.057345|2.908480|1.602975|2.867293|1.559851|26.037715|3.777643|0.061460|0.070864|0.059274|0.055211|0.060751|0.057168|0.079876|0.075321|0.064143|0.074214|0.065299|0.073808|0.076372|0.223307|0.093012|0.074185|0.087168|0.086755|0.073939|0.071493|0.054254|0.056356|0.045431|0.046206|0.040840|0.039833|0.044684|0.043969|0.500000| 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