Version2.1 2020-12-14T11:23:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-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 3262.3422007815 -1789.2502804 1-A 38507.9001 125 440 565 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1151.43 1169.65 1184.38 1213.93 1216.96 1223.95 1254.65 1306.66 1330.50 1339.40 1404.81 1409.63 1437.30 1455.37 1460.05 1482.84 1506.58 1513.94 1517.46 1524.05 1534.65 1584.14 1612.02 1618.89 1633.62 1640.71 1665.75 1685.71 1703.87 1726.82 1727.71 1737.88 1777.91 1779.81 1840.97 1844.42 1852.62 1862.36 1862.73 1868.81 1880.40 1883.13 1904.90 1918.86 1920.94 1950.49 1951.53 1968.41 1985.66 2008.09 2011.97 2026.92 2047.58 2071.17 2084.13 2086.86 2104.86 2109.21 2124.68 2147.91 2193.32 2219.47 2225.34 2236.30 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 2390.27 2390.69 2402.31 2454.16 2456.18 2478.89 2529.22 2577.34 2601.26 2613.49 2639.59 2711.63 4553.28 4600.48 4601.40 4602.55 4605.91 4607.66 4608.92 4615.99 4616.27 4625.48 4663.92 4681.34 4684.26 4690.53 4692.21 4692.81 4695.17 4698.08 4701.69 4708.86 4710.93 4714.56 4728.62 4777.87 4782.69 4783.85 4831.75 4839.16 4873.96 4896.89 5448.84 5598.21 5615.47 0.597709 0.628599 0.629543 0.531807 -1788.652572 -1788.621682 -1788.620737 -1788.718473 3.278082D-04 MUNgauss RevisionA2.0 retrievium 14-Dec-2020 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,10F) C1 467.224264 |X|Y|Z| 190.001170 43.964334 21.785235 56.668233 23 6 7 16 20 2 1 |36.858105| |12.386023|36.858105| |7.620893|12.371519|36.858105| |7.620443|12.374703|7.681039|36.858105| |7.392497|12.206885|7.533741|7.487741|36.858105| |5.486886|8.922378|7.277613|6.828740|17.473139|0.500000| |6.236567|7.311334|6.057806|4.835209|12.397282|0.248310|36.858105| |4.196070|4.847517|4.338058|3.763172|7.552080|0.200385|12.473025|36.858105| |3.752449|4.276373|3.614500|3.626226|6.535609|0.174463|7.521201|12.622084|36.858105| |4.157517|4.811722|3.751020|4.306243|7.451221|0.188053|6.659891|7.518927|13.560069|36.858105| |3.357476|3.733553|3.018297|3.610869|4.982154|0.132342|4.499614|5.038680|7.988617|13.794007|36.858105| 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|5.878251|7.323721|4.864256|6.411436|12.387482|0.248868|7.673388|6.388258|7.445459|12.533025|7.569289|5.023925|3.738055|3.111044|22.737491|4.513924|6.846570|2.530728|4.265895|3.048154|1.924732|1.817321|1.593656|1.526769|1.374264|1.295782|1.336014|1.473104|2.214583|1.257207|2.111240|1.142387|4.734940|36.858105| |17.565174|8.706236|6.956853|5.501679|6.631543|0.139799|6.872356|4.454114|3.778371|3.948425|3.166220|2.674497|2.245131|2.037947|15.383519|2.663521|4.136875|1.766648|2.991362|2.235600|1.463538|1.415829|1.273351|1.219786|1.119676|1.072797|1.108970|1.204634|1.870016|1.070283|1.772622|0.960359|2.897078|5.141593|0.500000| |17.553357|8.692774|5.494436|6.810372|6.721781|0.137810|5.693515|4.056612|3.853900|4.470292|3.675638|2.961714|2.485699|2.191062|15.969664|2.804992|4.188577|1.892516|3.243190|2.352278|1.537026|1.492533|1.337638|1.289512|1.178645|1.120292|1.151488|1.252889|1.928557|1.096387|1.845782|1.003503|3.285245|6.459718|0.301601|0.500000| |17.541167|8.797691|6.946980|7.087540|5.421456|0.123602|4.674565|3.415757|3.101933|3.406196|2.873690|2.411559|2.074600|1.866637|13.689237|2.329598|3.485261|1.641302|2.822837|2.065662|1.365924|1.323421|1.199724|1.160446|1.069837|1.021645|1.048199|1.131902|1.765839|1.004397|1.694080|0.923474|2.750418|4.555757|0.302644|0.302695|0.500000| |6.980917|8.775634|17.544553|7.075327|5.471773|0.146029|4.607749|3.495908|3.021371|3.165642|2.646157|2.272514|1.955354|1.785412|13.326597|2.248780|3.422524|1.573374|2.692773|1.996515|1.321739|1.261663|1.148825|1.110293|1.027601|0.985120|1.011836|1.089464|1.710938|0.975024|1.638038|0.892602|2.557667|4.019806|0.173325|0.141459|0.209807|0.500000| |5.505245|8.732725|17.534707|6.970248|6.903017|0.221035|5.430701|4.264493|3.596882|3.700580|3.009024|2.577205|2.177573|1.986331|15.023903|2.579679|3.999880|1.729193|2.937703|2.188412|1.435743|1.352597|1.225290|1.180501|1.088574|1.042711|1.073338|1.159994|1.811421|1.033219|1.728481|0.939658|2.804010|4.615587|0.140962|0.122263|0.141621|0.301886|0.500000| |6.883362|8.675106|17.576207|5.517017|6.766966|0.177406|6.665334|4.655236|3.651628|3.602850|2.880929|2.497961|2.103288|1.939688|14.922222|2.554215|4.049004|1.687590|2.845887|2.154356|1.412967|1.343495|1.215147|1.164055|1.073388|1.032413|1.067859|1.155754|1.807819|1.036375|1.711365|0.927225|2.682821|4.423675|0.206555|0.140245|0.169867|0.303063|0.301607|0.500000| |7.008103|8.684819|5.525196|17.567872|6.600625|0.159875|4.455785|3.575337|3.625478|4.528580|3.928838|3.059197|2.600521|2.236609|15.764065|2.769461|3.986359|1.939540|3.381966|2.372291|1.554026|1.486954|1.338323|1.304823|1.193600|1.126228|1.147335|1.243992|1.912558|1.078215|1.856924|1.016147|3.542822|6.945681|0.140875|0.205363|0.179079|0.144371|0.140367|0.122276|0.500000| |5.503521|8.721323|6.839019|17.527244|6.968984|0.207494|4.513180|3.735985|3.655463|4.325075|3.678367|2.956518|2.506508|2.191574|15.740396|2.752371|4.033168|1.901123|3.293569|2.343157|1.534430|1.447813|1.307102|1.272332|1.167261|1.105179|1.127576|1.220380|1.885058|1.064665|1.825602|0.998187|3.348662|6.062975|0.122301|0.140146|0.142298|0.169586|0.203890|0.139506|0.301205|0.500000| |6.864596|8.783533|7.204276|17.547786|5.463078|0.142421|4.004235|3.182226|3.027636|3.465834|3.003418|2.480265|2.149425|1.906618|13.696672|2.334871|3.416463|1.680188|2.921833|2.092037|1.385054|1.324949|1.204540|1.174500|1.083477|1.029166|1.049054|1.130091|1.760844|0.995243|1.707377|0.935211|2.897325|4.733523|0.141407|0.164966|0.210116|0.220720|0.178052|0.144653|0.303039|0.301922|0.500000| |6.705510|6.465715|5.130643|4.452794|8.822483|0.174638|17.523046|8.873119|6.649723|6.212301|4.395338|3.687444|2.898922|2.628286|20.783423|3.856304|6.528718|2.190300|3.613775|2.759924|1.759705|1.684831|1.486021|1.404326|1.273632|1.219376|1.272297|1.400610|2.135451|1.229061|1.995944|1.072287|3.560072|7.139468|0.220647|0.182517|0.135991|0.116017|0.123148|0.155813|0.119662|0.110930|0.104885|0.500000| |5.970261|6.861005|6.875563|4.485721|8.729443|0.206953|17.586955|8.913195|5.525467|4.874340|3.602753|3.136724|2.530740|2.344020|18.785012|3.356548|5.737656|1.984925|3.279247|2.534624|1.630970|1.544624|1.376709|1.303507|1.191052|1.146073|1.195454|1.307569|2.018304|1.163745|1.885934|1.014311|3.114754|5.529058|0.196607|0.140434|0.130246|0.142221|0.167001|0.245722|0.110519|0.116643|0.108179|0.303877|0.500000| |3.708803|4.005007|3.713659|3.173478|5.492477|0.143710|8.786310|17.577307|8.999773|5.730742|4.282746|4.075645|3.156401|3.026329|26.692823|4.977965|10.183013|2.470005|3.931344|3.187844|1.991443|1.865351|1.627874|1.512340|1.365297|1.316849|1.392177|1.546546|2.343160|1.363726|2.145210|1.141000|3.647233|4.893795|0.113236|0.100300|0.085777|0.086013|0.099992|0.113943|0.084613|0.086454|0.076886|0.217094|0.210045|0.500000| |3.752068|4.535841|4.362502|3.629898|6.681791|0.208164|8.840650|17.508404|9.007150|6.116781|4.440583|4.086958|3.150088|2.964538|25.351757|4.788474|9.329371|2.424812|3.904502|3.093034|1.939847|1.786114|1.570257|1.473111|1.334181|1.282120|1.345465|1.486154|2.261001|1.306975|2.094265|1.119774|3.679034|5.391489|0.108724|0.098236|0.087567|0.097120|0.126151|0.129812|0.093379|0.103942|0.086169|0.174088|0.218996|0.304449|0.500000| |3.317766|3.647423|2.910076|3.726704|4.558974|0.120251|3.921615|4.088801|5.656406|8.940710|17.692312|8.867637|6.596150|4.560197|28.497005|5.670310|6.732552|3.542927|6.126693|3.953611|2.435042|2.282690|1.954938|1.886315|1.661889|1.535008|1.570968|1.754431|2.553941|1.431756|2.466134|1.336174|9.051302|7.037035|0.084739|0.102949|0.080217|0.072196|0.080288|0.075723|0.117446|0.105160|0.086336|0.108037|0.089516|0.098206|0.102440|0.500000| |1.686304|1.764683|1.626501|1.694563|2.050808|0.057204|2.127400|2.480374|2.938553|2.768564|3.130097|4.051744|4.874285|7.443668|51.948309|4.459449|4.901173|9.376978|10.873098|26.096392|9.047169|6.356200|4.395098|3.570537|2.891397|2.727123|3.053609|3.875537|4.765399|2.762200|4.089340|2.065932|5.395421|2.273412|0.046895|0.048786|0.042845|0.041532|0.045632|0.045304|0.048448|0.048008|0.042932|0.058766|0.054044|0.069899|0.066773|0.079078|0.500000| |1.408742|1.468970|1.371922|1.431690|1.660814|0.046570|1.698142|1.918691|2.185365|2.108155|2.345032|2.821340|3.337337|4.283164|27.970400|2.938288|3.440680|5.806347|9.038153|12.605079|17.574036|8.806190|6.879394|5.076762|3.998873|3.812427|4.443074|6.066022|6.563883|3.695958|5.445661|2.653655|4.139859|1.811708|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|0.228334|0.500000| |1.441773|1.508759|1.396430|1.491790|1.701297|0.047738|1.705253|1.904549|2.202088|2.188974|2.504231|3.012639|3.771264|4.717007|26.925187|2.970058|3.402114|7.286729|13.465676|12.577744|17.643772|8.842033|6.893832|6.039370|4.415622|3.807101|4.000043|5.081044|5.737719|3.045131|5.412615|2.750272|4.928552|1.886646|0.039537|0.041748|0.037249|0.036191|0.039361|0.038379|0.042927|0.042526|0.038252|0.046984|0.043785|0.052442|0.051930|0.067162|0.181871|0.303024|0.500000| |1.477538|1.513417|1.384575|1.488650|1.695640|0.046572|1.714099|1.885590|2.182376|2.193726|2.519802|2.991145|3.734833|4.466091|25.263222|2.896142|3.330181|6.332873|11.937280|9.533035|8.909908|17.584001|8.893859|7.141292|4.710719|3.960141|4.201227|5.648323|5.889098|3.125488|5.508798|2.782811|5.030746|1.903520|0.040653|0.043338|0.038152|0.036010|0.038471|0.038160|0.043293|0.041756|0.038237|0.048263|0.043792|0.052443|0.050201|0.068302|0.157133|0.174047|0.213678|0.500000| |1.442624|1.473501|1.360703|1.429054|1.655711|0.045480|1.707206|1.899352|2.166209|2.112784|2.358350|2.803967|3.312321|4.091323|26.105343|2.866362|3.366028|5.283150|8.524802|9.520014|8.855477|17.527187|8.881857|5.684480|4.214523|3.965772|4.723745|7.114600|6.792127|3.841959|5.542480|2.682319|4.201267|1.827075|0.040120|0.042027|0.037189|0.035319|0.037769|0.037863|0.041178|0.039988|0.036768|0.048113|0.043916|0.053769|0.050635|0.062474|0.183886|0.211225|0.173884|0.303135|0.500000| |1.278960|1.313287|1.213569|1.310947|1.443766|0.039962|1.438600|1.555154|1.760239|1.789600|2.024458|2.299076|2.768026|3.078589|18.141002|2.200467|2.612701|3.997148|8.231337|5.700251|5.540710|6.990227|8.949297|17.709116|8.914381|5.646361|4.948627|5.657546|6.520340|3.140944|7.446194|3.920826|3.923451|1.599976|0.034989|0.037292|0.033429|0.031863|0.033882|0.033269|0.038044|0.036957|0.034026|0.040224|0.037176|0.042891|0.041970|0.056103|0.098668|0.129540|0.173949|0.213612|0.143772|0.500000| |1.099108|1.125248|1.052133|1.124900|1.220398|0.033865|1.217691|1.303915|1.443026|1.458478|1.610337|1.781982|2.051263|2.230888|13.947025|1.730968|2.115767|2.688625|5.232576|3.883986|3.560062|4.097093|5.654365|8.932225|17.758666|8.948421|5.637498|4.977424|7.594210|3.331305|12.550598|7.511244|2.880340|1.329156|0.030139|0.031830|0.028971|0.027819|0.029401|0.028899|0.032443|0.031701|0.029478|0.033991|0.031834|0.036083|0.035442|0.044677|0.071462|0.093972|0.107200|0.112188|0.097281|0.217093|0.500000| |1.228244|1.255455|1.178882|1.220279|1.390088|0.038477|1.433629|1.580710|1.747648|1.692931|1.838649|2.110984|2.384300|2.806105|19.062830|2.181784|2.669617|3.379868|5.704092|5.768716|5.607401|7.037615|8.917351|5.683966|4.976054|5.633406|8.966311|17.743495|12.618523|7.553240|7.594817|3.331879|3.074951|1.499003|0.034253|0.035403|0.031968|0.030813|0.032853|0.032895|0.034848|0.034243|0.031716|0.040131|0.037487|0.044884|0.042792|0.048997|0.116180|0.176621|0.130725|0.144025|0.214687|0.124511|0.107975|0.500000| |1.093957|1.109988|1.051436|1.076676|1.213833|0.033524|1.257528|1.370100|1.482054|1.432340|1.525882|1.707020|1.867155|2.117818|14.831588|1.769488|2.227110|2.405295|4.108345|3.838097|3.329454|3.850734|4.579239|3.757566|3.803452|4.753445|7.048352|6.744450|16.444084|17.550362|7.518607|3.240564|2.428835|1.291292|0.030645|0.031400|0.028661|0.027651|0.029223|0.029456|0.030625|0.030093|0.028204|0.035306|0.033229|0.039134|0.037160|0.040829|0.079226|0.101360|0.083355|0.091154|0.116578|0.086951|0.088272|0.227070|0.500000| |1.094940|1.120867|1.066138|1.088709|1.230375|0.034246|1.271503|1.395642|1.510543|1.453022|1.547787|1.741935|1.908765|2.189395|15.448313|1.817644|2.284060|2.507563|4.252514|4.089629|3.630214|3.859613|4.575076|3.753100|3.798891|4.748664|7.044651|6.742480|16.443639|17.548642|7.510994|3.237108|2.464401|1.304374|0.030626|0.031292|0.028663|0.027979|0.029805|0.029842|0.030852|0.030613|0.028481|0.035399|0.033640|0.039737|0.038192|0.041253|0.084464|0.117794|0.091795|0.088982|0.111891|0.086843|0.088158|0.226857|0.298993|0.500000| |1.007506|1.025541|0.977964|0.997968|1.115418|0.030956|1.151209|1.249684|1.340445|1.296481|1.372909|1.521504|1.650917|1.850687|13.017360|1.574956|1.999936|2.079650|3.586056|3.261430|2.797652|3.044692|3.612743|3.192195|3.418170|4.410710|5.890812|4.914108|17.031093|17.642852|7.774043|3.344627|2.158828|1.177929|0.028194|0.028785|0.026503|0.025793|0.027270|0.027379|0.028285|0.027976|0.026240|0.032158|0.030590|0.035581|0.034151|0.036842|0.066961|0.085963|0.072664|0.073812|0.087867|0.075185|0.082079|0.147154|0.299967|0.299991|0.500000| |0.919473|0.937829|0.888880|0.933843|1.005999|0.027964|1.010532|1.075212|1.162982|1.162339|1.251575|1.360175|1.505591|1.620951|10.686327|1.347052|1.691938|1.849916|3.433501|2.698035|2.330339|2.539223|3.176302|3.616531|4.912449|5.892272|4.406527|3.413775|7.764017|3.342210|17.026933|17.642040|2.073541|1.074670|0.025354|0.026409|0.024404|0.023640|0.024842|0.024537|0.026703|0.026273|0.024688|0.028176|0.026748|0.029956|0.029410|0.034533|0.052096|0.065617|0.066856|0.067222|0.065947|0.089155|0.146587|0.082076|0.084282|0.084207|0.090727|0.500000| |0.978283|1.002766|0.947221|1.002163|1.080086|0.030102|1.079409|1.152300|1.256614|1.261372|1.370569|1.498630|1.681836|1.816475|11.755451|1.473631|1.832961|2.112956|3.991235|3.071279|2.712187|2.918696|3.736027|4.580529|6.746239|7.058658|4.753617|3.799226|7.515616|3.238441|16.444397|17.548858|2.332822|1.160523|0.026884|0.028136|0.025911|0.025136|0.026538|0.026067|0.028712|0.028293|0.026411|0.030013|0.028458|0.031949|0.031554|0.037905|0.058193|0.075499|0.080286|0.077533|0.073148|0.113402|0.225823|0.088219|0.081774|0.084919|0.084278|0.299946|0.500000| 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|2.351080|2.529435|2.166004|2.621009|2.954104|0.081534|2.699201|2.905639|3.738088|4.532447|6.701677|7.170753|9.466463|5.886126|29.488273|4.784481|5.159182|4.890329|9.355388|4.956178|3.048673|2.811148|2.373371|2.332346|2.009978|1.809333|1.827146|2.057357|2.908487|1.602970|2.867316|1.559870|26.037714|3.777642|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|0.223306|0.093013|0.074185|0.087167|0.086757|0.073940|0.071494|0.054255|0.056356|0.045431|0.046205|0.040840|0.039833|0.044684|0.043970|0.500000| 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