Version2.1 2020-12-17T23:19:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C C22898030 RHF 6-31G(d) (6D,7F) Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C C01[X(C25H21N3O4S1)] 156 C1 541 Cc1cc(C)c2c(c1)nc(s2)N(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)Cc1ccco1 Cc1cc(C)c2c(c1)nc(s2)N(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)Cc1ccco1 Cc1cc(C)c2sc(nc2c1)N(Cc3occc3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O InChIKey=ORULLVDMHZARQT-UHFFFAOYSA-N InChI=1S/C25H21N3O4S/c1-15-12-16(2)23-20(13-15)26-25(33-23)27(14-19-4-3-11-32-19)24(31)17-5-7-18(8-6-17)28-21(29)9-10-22(28)30/h3-8,11-13H,9-10,14H2,1-2H3 InChI=1/C25H21N3O4S/c1-15-12-16(2)23-20(13-15)26-25(33-23)27(14-19-4-3-11-32-19)24(31)17-5-7-18(8-6-17)28-21(29)9-10-22(28)30/h3-8,11-13H,9-10,14H2,1-2H3 Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C C01[X(C25H21N3O4S1)] 156 C01 541 Cc1cc(C)c2c(c1)nc(s2)N(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)Cc1ccco1 O=C1CCC(=O)N1[C]1[CH][CH][C]([CH][CH]1)C(=O)N(C1=N[C]2[C]([C]([CH][C]([CH]2)C)C)S1)CC1=[CH][CH]=CO1 O[C]1[CH][CH][CH][CH][C]1[P@]2(=O)N[NH]3C[C@@H]4C=C(O)C(=C[C@H]4C[C@@H]3CO2)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5 InChIKey=ORULLVDMHZARQT-UHFFFAOYSA-N InChI=1S/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16+,17-,32-/m1/s1 InChI=1/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16+,17-,32-/m1/s1/f/h23H 3326.9263019450 -1819.2950663 1-A 22242.7857 120 421 541 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0.8184 0.6262 0.2396 0.8203 0.2843 0.3149 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 44 45 46 47 48 49 50 51 52 53 54 6 6 6 6 6 6 6 7 6 16 7 6 6 6 6 6 8 6 8 6 6 6 6 6 6 7 6 8 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 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 6311.1461 34923.5606 39829.1004 1.00000 0.00094 -0.00004 -0.00094 1.00000 0.00246 0.00004 -0.00246 1.00000 1 0.01372 0.00248 0.00217 0.28596 0.05168 0.04531 22.23 27.79 31.89 41.91 48.93 84.46 93.88 97.18 102.72 103.12 111.67 135.36 168.92 185.55 190.33 195.69 209.31 248.95 307.39 311.84 324.50 349.76 394.26 401.97 448.61 472.66 505.26 508.95 574.59 587.55 627.76 634.36 637.33 662.24 708.55 774.78 794.36 842.43 855.15 880.18 888.70 889.45 915.92 931.39 935.25 944.54 989.11 993.81 1001.48 1016.95 1020.16 1047.20 1064.71 1107.51 1115.37 1142.45 1164.05 1185.58 1228.75 1241.13 1299.25 1310.20 1334.59 1365.46 1386.03 1392.92 1398.86 1442.52 1445.61 1447.73 1503.00 1509.35 1543.52 1563.81 1571.62 1580.64 1587.77 1593.09 1601.59 1617.99 1643.86 1645.31 1653.38 1682.39 1687.12 1700.21 1721.72 1730.82 1731.46 1817.90 1832.70 1848.04 1849.85 1866.76 1876.62 1898.07 1907.60 1919.30 1945.39 1969.59 1973.29 1993.40 1998.82 2048.09 2058.14 2103.91 2111.18 2115.56 2177.88 2201.18 2230.07 2252.43 2257.83 2262.54 2264.87 2281.65 2303.33 2325.42 2343.32 2345.14 2347.51 2359.85 2367.60 2372.17 2444.66 2463.22 2488.78 2551.07 2554.28 2603.92 2608.76 2618.82 2801.84 2876.30 2971.59 4605.17 4607.37 4678.45 4680.49 4680.92 4694.15 4722.77 4730.23 4738.09 4739.39 4761.22 4804.94 4816.14 4868.62 4891.19 4896.49 4918.44 4919.85 4946.50 4966.42 5014.63 0.449230 0.476548 0.477492 0.386365 -1818.845836 -1818.818519 -1818.817574 -1818.908701 3.056415D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C C22898030 RHF 6-31G(d) (6D,10F) C1 459.125278 |X|Y|Z| 56.320941 136.061205 23.623642 56.569675 28 6 7 8 16 23 3 1 1 |36.858105| |12.604750|36.858105| |7.559941|13.553818|36.858105| |5.001550|7.796086|13.813364|36.858105| |4.454963|6.888916|8.064264|13.639889|36.858105| |5.027292|7.973362|6.941707|7.842342|13.765614|36.858105| |7.569937|13.837335|7.931654|6.741880|7.899398|13.658798|36.858105| |3.829686|5.165592|4.620262|5.229374|8.161548|13.772411|7.747596|53.358707| |3.184498|4.163742|4.077469|4.974182|7.818335|8.677243|5.408376|20.402557|36.858105| |3.171158|4.236296|4.700530|6.704125|10.882878|7.417677|4.871858|10.035024|10.822070|388.023441| |2.623100|3.224650|3.138108|3.658024|4.983080|5.412770|4.004441|11.209588|13.602190|48.434863|53.358707| |2.538468|3.013416|2.809655|3.098084|4.002797|4.701783|3.798697|9.710284|7.869389|33.035680|17.708202|36.858105| |2.515627|2.927414|2.689055|2.893794|3.626884|4.306696|3.666056|8.236464|6.003827|28.190214|10.471343|12.718401|36.858105| |2.524970|2.936205|2.728618|2.940657|3.629881|4.185290|3.596877|7.393430|5.442282|27.900944|8.484046|7.259144|14.211138|36.858105| |2.343654|2.619573|2.403284|2.507592|2.956523|3.397028|3.124936|5.577895|3.922796|21.719784|5.855940|5.130502|8.579452|13.203703|36.858105| |2.258981|2.488846|2.254728|2.326902|2.732271|3.187699|2.985398|5.301302|3.658251|19.941331|5.581738|5.359541|8.772971|8.589438|14.253180|36.858105| |2.344536|2.631685|2.381912|2.489306|2.997652|3.556925|3.232863|6.294146|4.361070|22.336406|7.046504|7.968128|14.169972|8.638474|8.635238|14.126135|73.516695| |2.268282|2.731218|2.751268|3.244295|4.165511|4.132612|3.208416|7.263751|7.874037|43.560904|18.744289|7.601845|5.467982|4.843246|3.594189|3.414446|7.286768|36.858105| |2.251365|2.730049|2.847730|3.467684|4.383594|4.023545|3.111782|6.509911|7.003411|50.931174|11.540026|5.313040|4.189963|3.941376|3.048981|2.863610|5.868522|15.918146|73.516695| |1.953388|2.276243|2.268883|2.585243|3.145474|3.184133|2.626004|5.386145|5.018773|29.407461|10.364446|6.452150|5.052281|4.422293|3.481257|3.402184|7.231241|12.671662|14.527682|36.858105| |1.777628|2.045002|2.056463|2.329464|2.751616|2.738486|2.310291|4.434872|3.975115|25.152372|7.196625|4.700675|3.777053|3.353511|2.796464|2.787227|5.798765|7.734925|11.871255|13.709958|36.858105| |1.586654|1.792590|1.794114|1.996137|2.301903|2.308173|2.002132|3.660396|3.131806|20.089170|5.388376|3.799972|3.263939|2.945003|2.565122|2.589992|5.263671|5.080153|8.097228|7.918230|13.791937|36.858105| |1.534713|1.720334|1.707068|1.878950|2.158442|2.193417|1.924580|3.485259|2.919588|18.406959|5.019309|3.714894|3.389057|3.101132|2.764256|2.800266|5.589607|4.459401|6.900200|6.870691|7.964450|13.747906|36.858105| |1.640994|1.848361|1.820706|2.003755|2.330539|2.398463|2.091707|3.883409|3.258739|19.874994|5.784203|4.393839|4.200572|3.876751|3.411241|3.412924|6.801212|5.004322|7.323726|7.927164|6.885896|7.930840|13.762461|36.858105| |1.856619|2.130625|2.097447|2.341597|2.801552|2.896032|2.453973|4.858410|4.249800|24.723721|8.251821|6.032616|5.534666|4.993979|4.025541|3.917731|8.130363|7.470748|9.743275|13.727607|7.946172|6.872350|7.952926|13.770714|36.858105| |1.380797|1.527087|1.514036|1.647271|1.858319|1.888267|1.688794|2.938709|2.399352|15.426041|3.946561|2.965021|2.794508|2.603165|2.410561|2.462142|4.779106|3.343225|5.374789|4.536601|5.152616|7.824728|13.353767|7.833256|5.150075|53.358707| |1.329279|1.455948|1.429901|1.536984|1.725434|1.776267|1.610887|2.758710|2.201605|13.986380|3.574365|2.784927|2.692372|2.497553|2.385324|2.490668|4.780812|2.893450|4.614679|3.741050|4.001656|5.324599|7.684698|6.220851|4.345839|18.659272|36.858105| |1.382004|1.510797|1.469433|1.570315|1.771954|1.850312|1.684769|2.901933|2.288427|14.214169|3.741298|3.024587|2.969054|2.708781|2.626548|2.811545|5.426396|2.941368|4.589845|3.768840|3.841121|4.774116|6.646401|6.278075|4.514769|11.328730|16.059847|73.516695| |1.202941|1.306884|1.288752|1.378502|1.526420|1.560290|1.429335|2.380196|1.883571|12.234844|2.973567|2.281326|2.220770|2.096719|2.027631|2.101185|3.956302|2.389741|3.920400|2.944849|3.180041|4.062808|5.103348|4.280877|3.281489|11.010240|12.571201|14.009042|36.858105| |1.180145|1.286573|1.281266|1.379837|1.521389|1.534015|1.398003|2.321649|1.857886|12.326014|2.913586|2.170281|2.088115|1.992827|1.897741|1.930710|3.636168|2.395375|4.019150|2.942011|3.280193|4.277052|5.102236|4.065622|3.178657|11.009441|7.881611|9.479513|12.461428|36.858105| |1.283644|1.414097|1.414344|1.539568|1.714236|1.718731|1.544770|2.625388|2.140548|14.192987|3.421494|2.503953|2.365018|2.245802|2.088119|2.105663|4.025316|2.908812|4.870764|3.732286|4.342621|6.215015|7.678634|5.326368|3.996274|18.651379|8.208918|9.809771|7.881375|12.570689|36.858105| 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|17.582073|8.837903|5.563080|4.145006|3.972089|4.747823|7.264803|5.197321|3.108258|20.998908|3.551712|2.599585|2.607422|2.593294|2.447477|2.393410|4.403799|2.232601|3.874122|1.943801|1.764187|1.582548|1.539783|1.651890|1.863858|1.889574|1.345584|2.502562|1.215626|1.184918|1.284344|2.276471|3.206902|0.301732|0.500000| |17.541410|8.838028|6.734689|4.599095|3.996125|4.311304|5.890894|4.605652|2.893007|20.873096|3.288097|2.331800|2.272510|2.253958|2.094966|2.039849|3.789138|2.123751|3.779685|1.840696|1.697759|1.520200|1.462049|1.547979|1.738222|1.798151|1.271425|2.342303|1.155852|1.136769|1.233937|2.204415|3.646231|0.302262|0.301721|0.500000| |7.081577|8.897446|17.688942|8.991139|5.698955|4.985436|5.656479|4.986411|3.333283|27.378351|3.644294|2.425192|2.339337|2.383909|2.140166|2.014312|3.742589|2.407077|4.456153|2.026806|1.861276|1.642446|1.565581|1.658676|1.885341|1.907537|1.326474|2.415166|1.204786|1.200964|1.318605|2.386009|7.008055|0.192976|0.141371|0.193133|0.500000| |6.933835|8.883312|5.619924|4.884707|5.639119|8.913026|17.728504|9.557926|4.829495|28.833790|5.199863|3.867310|3.831031|3.686160|3.301437|3.236382|6.226644|3.033519|5.096739|2.550187|2.242211|1.964629|1.906788|2.080675|2.423388|2.288543|1.620582|3.039956|1.435752|1.392019|1.529013|2.699694|3.522468|0.151187|0.220188|0.151092|0.123872|0.500000| |2.236326|2.595993|2.452363|2.690598|3.350022|3.767336|3.156876|7.036870|5.793354|27.980691|12.475586|17.667190|8.992449|5.791753|4.506306|4.900645|12.751357|7.363519|9.039437|7.659290|5.586173|4.542734|4.457582|5.279424|7.234395|4.701688|3.240275|6.347728|2.579884|2.425752|2.829306|4.816267|2.382661|0.057464|0.063581|0.057878|0.059866|0.089346|0.500000| 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|2.246086|2.472973|2.286069|2.365546|2.720418|3.056950|2.871558|4.780569|3.376028|19.725021|4.878627|4.023273|5.846267|8.434296|17.800835|8.838298|10.453379|3.111069|4.843965|3.024473|2.489332|2.315051|2.502049|3.042768|3.475479|3.028162|2.208614|4.279368|1.909861|1.796086|1.956825|3.342490|2.097363|0.061335|0.064942|0.055721|0.057218|0.083626|0.100603|0.100751|0.193003|0.500000| |2.106916|2.270587|2.052681|2.091192|2.405262|2.780815|2.673896|4.473711|3.074813|17.333690|4.608978|4.300680|6.036345|5.809871|8.615568|17.841202|16.477623|2.907740|4.424261|2.945445|2.494906|2.368319|2.572567|3.064267|3.363391|3.158137|2.396893|4.854971|2.046789|1.860399|1.994949|3.329233|1.844295|0.056084|0.062494|0.053229|0.051509|0.081239|0.113956|0.113980|0.123033|0.195033|0.500000| |1.805350|2.085807|2.120099|2.422935|2.849397|2.782885|2.337744|4.424564|3.993161|26.419811|6.838863|4.288269|3.391833|3.028460|2.534617|2.522937|5.225094|7.252442|12.755871|8.926359|17.749294|8.942505|5.661005|4.961670|5.655029|5.683862|3.366977|5.739745|2.799386|2.925572|3.748584|7.118558|2.348161|0.047076|0.049447|0.048257|0.053372|0.062390|0.135102|0.105976|0.085670|0.063149|0.063139|0.500000| |1.490424|1.671699|1.679954|1.860584|2.113702|2.105253|1.846736|3.273851|2.758859|18.173217|4.552928|3.212826|2.784191|2.533536|2.245506|2.276109|4.571823|4.146282|6.957226|5.640784|8.934923|17.767628|8.917956|5.646981|4.955618|9.768616|5.010980|7.700125|4.100766|4.525098|6.596391|12.529710|1.812942|0.039296|0.041228|0.039944|0.043033|0.050301|0.104039|0.080366|0.069934|0.056923|0.058615|0.215530|0.500000| |1.573092|1.754374|1.719268|1.871509|2.153461|2.230840|1.976497|3.569825|2.917075|17.891733|4.991567|3.899106|3.986971|3.799975|3.511475|3.519879|6.725680|4.073326|6.120463|5.646632|4.962605|5.646616|8.924107|17.767012|8.935989|9.783590|6.588559|12.457937|4.528681|4.108857|5.021962|7.716274|1.770404|0.042006|0.044170|0.041131|0.043711|0.055017|0.125725|0.090386|0.100338|0.088408|0.089177|0.107740|0.124230|0.500000| |1.957863|2.251736|2.197025|2.440719|2.940922|3.090871|2.618818|5.250921|4.512538|25.451565|8.659638|6.599925|6.980550|6.665936|5.114399|4.758700|9.680787|6.828341|8.985460|8.887038|5.643102|4.954975|5.667132|8.974146|17.757965|5.695279|3.756006|7.127917|2.931842|2.805210|3.372885|5.746486|2.250257|0.051928|0.054799|0.050386|0.054588|0.072220|0.199731|0.133721|0.177967|0.119514|0.108890|0.124121|0.107626|0.216883|0.500000| |1.172312|1.268244|1.247306|1.328169|1.466296|1.503763|1.385315|2.287358|1.796347|11.655955|2.814975|2.175892|2.102321|1.966346|1.908791|1.999531|3.783831|2.237660|3.678909|2.711173|2.949227|3.696009|4.367944|3.691261|2.949015|8.474401|8.980587|12.304942|17.590330|8.676328|6.054525|7.970684|1.281469|0.031296|0.032976|0.031390|0.032440|0.038774|0.068391|0.056185|0.052390|0.049853|0.054537|0.073508|0.106166|0.105988|0.073673|0.500000| |1.169721|1.265491|1.245563|1.326669|1.463673|1.499375|1.381204|2.278089|1.789763|11.633741|2.802770|2.159612|2.146611|2.052920|2.016927|2.085711|3.857935|2.223070|3.649308|2.691553|2.817918|3.452820|4.322918|3.913668|3.051444|8.364930|8.959680|12.405624|17.600480|8.656603|5.958708|7.846819|1.281112|0.031403|0.032885|0.031163|0.032407|0.038632|0.067002|0.055056|0.054866|0.053283|0.056898|0.069237|0.094644|0.120495|0.077828|0.303230|0.500000| |1.136218|1.235324|1.232521|1.325177|1.453500|1.461527|1.336496|2.197753|1.753385|11.726598|2.721633|2.018968|1.923945|1.829187|1.740021|1.774877|3.353570|2.231244|3.785991|2.688263|3.048454|3.908227|4.320259|3.453609|2.815729|8.360484|5.958686|7.847657|8.656585|17.601014|8.959088|12.411100|1.299494|0.030419|0.031659|0.030529|0.032186|0.036933|0.062407|0.051954|0.049935|0.045770|0.047647|0.077586|0.120292|0.094753|0.069320|0.220963|0.179500|0.500000| |1.140896|1.241174|1.239353|1.333576|1.462748|1.469178|1.342469|2.208573|1.764040|11.812184|2.739839|2.026575|1.976792|1.916334|1.836124|1.849117|3.434699|2.243802|3.797769|2.707619|2.948400|3.689894|4.368632|3.700127|2.948782|8.478233|6.054992|7.968742|8.676640|17.590366|8.980944|12.298899|1.308679|0.030701|0.031771|0.030501|0.032364|0.037069|0.062019|0.051531|0.052572|0.048761|0.049550|0.073591|0.106030|0.106500|0.073728|0.177801|0.220976|0.303226|0.500000| |3.337460|4.267732|5.876807|8.849300|6.683252|4.578986|3.943902|5.126788|3.998649|42.285980|4.361700|2.661492|2.424395|2.434518|2.092529|1.961619|3.744664|3.094693|6.275762|2.500762|2.342451|2.006534|1.849957|1.924200|2.213331|2.217096|1.500028|2.682227|1.358026|1.381186|1.548790|2.863399|17.536290|0.087703|0.080583|0.091686|0.152376|0.089956|0.066899|0.074967|0.074096|0.055090|0.049478|0.069628|0.052798|0.049461|0.062260|0.036354|0.036093|0.037124|0.037121|0.500000| |3.335889|4.265363|5.873889|8.847855|6.687120|4.577228|3.941831|5.126327|3.999061|42.171908|4.372052|2.663346|2.523607|2.638106|2.262929|2.064613|3.858414|3.083652|6.174861|2.501682|2.285216|1.971855|1.854004|1.964040|2.270823|2.222512|1.505542|2.695400|1.362069|1.384100|1.550632|2.861790|17.536933|0.091609|0.080541|0.087705|0.152320|0.089917|0.066238|0.073260|0.082760|0.060472|0.051723|0.066211|0.051324|0.050994|0.065224|0.036203|0.036462|0.036923|0.037479|0.302242|0.500000| |3.814123|4.716235|7.230004|8.860787|5.560599|4.160728|3.942393|4.509875|3.318330|31.148748|3.681407|2.340373|2.215252|2.271034|2.001113|1.864200|3.481153|2.558011|4.978337|2.132338|1.983493|1.737082|1.634283|1.713894|1.948345|1.984296|1.358860|2.440983|1.238375|1.252709|1.387754|2.547609|17.589638|0.104903|0.088284|0.104964|0.222903|0.089816|0.058697|0.066184|0.068946|0.053570|0.047399|0.057716|0.045728|0.044760|0.055641|0.033182|0.033179|0.033633|0.033861|0.301507|0.301491|0.500000| 1817.293273 -10924.864418 4176.883175 -215.533691 -5146.221661 3326.926541 -1819.295120 2.001102 40F5B1000000000D 450154A8AA17A7E5 44827C6FA45D7FE3 4237E10BC0000005 3805C72F9A248A00 44891E47ADFE2F7E