Version2.2 2021-02-11T19:35:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2=[NH+][C@H](C=c2c1)C(=O)NCCCCCC(=O)N[C@H]3Nc4ccccc4S3 C63280882 RHF 6-31G(d) (6D,7F) c1ccc2=[NH+][C@H](C=c2c1)C(=O)NCCCCCC(=O)N[C@H]3Nc4ccccc4S3 C01[X(C22H25N4O2S1)] 156 C1 489 O=C(N[C@H]1Nc2c(S1)cccc2)CCCCCNC(=O)[C@H]1C=c2c(=[NH+]1)cccc2 O=C(N[C@H]1Nc2c(S1)cccc2)CCCCCNC(=O)[C@H]1C=c2c(=[NH+]1)cccc2 O=C(CCCCCNC(=O)[C@H]1C=C2C=CC=CC2=[NH+]1)N[C@H]3Nc4ccccc4S3 InChIKey=DZKWEINJOWRNHG-XMSQKQJNSA-O InChI=1S/C22H24N4O2S/c27-20(26-22-25-17-10-5-6-11-19(17)29-22)12-2-1-7-13-23-21(28)18-14-15-8-3-4-9-16(15)24-18/h3-6,8-11,14,18,22,25H,1-2,7,12-13H2,(H,23,28)(H,26,27)/p+1/t18-,22-/m1/s1 InChI=1/C22H24N4O2S/c27-20(26-22-25-17-10-5-6-11-19(17)29-22)12-2-1-7-13-23-21(28)18-14-15-8-3-4-9-16(15)24-18/h3-6,8-11,14,18,22,25H,1-2,7,12-13H2,(H,23,28)(H,26,27)/p+1/t18-,22-/m1/s1/fC22H25N4O2S/h23-24,26H/q+1 c1ccc2=[NH+][C@H](C=c2c1)C(=O)NCCCCCC(=O)N[C@H]3Nc4ccccc4S3 C01[X(C22H25N4O2S1)] 156 C01 489 O=C(N[C@H]1Nc2c(S1)cccc2)CCCCCNC(=O)[C@H]1C=c2c(=[NH+]1)cccc2 O=C(N[C@H]1N[C]2[C]([CH][CH][CH][CH]2)S1)CCCCCNC(=O)[C@@H]1[NH][C]2[C](=C1)[CH]=[CH][CH]=[CH]2 O=C(CCCCCNC(=O)[C@@H]1N[C]2C=CC=CC2=C1)N[C@H]3N[C]4[CH][CH][CH][CH][C]4S3 InChIKey=GWCHQKFPIKELEG-XMSQKQJNSA-N InChI=1S/C22H25N4O2S/c27-20(26-22-25-17-10-5-6-11-19(17)29-22)12-2-1-7-13-23-21(28)18-14-15-8-3-4-9-16(15)24-18/h3-6,8-11,14,18,22,24-25H,1-2,7,12-13H2,(H,23,28)(H,26,27)/t18-,22-/m1/s1 InChI=1/C22H25N4O2S/c27-20(26-22-25-17-10-5-6-11-19(17)29-22)12-2-1-7-13-23-21(28)18-14-15-8-3-4-9-16(15)24-18/h3-6,8-11,14,18,22,24-25H,1-2,7,12-13H2,(H,23,28)(H,26,27)/t18-,22-/m1/s1/f/h23,26H 2465.1314292519 -1612.5125348 1-A 38022.1389 108 381 489 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0.5651 0.2261 0.4589 0.4135 0.4818 0.2766 0.2615 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 7 1 6 1 6 6 6 6 8 7 6 6 6 6 6 6 8 7 6 1 7 6 6 6 6 6 6 16 1 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 14.00307 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 2768.4727 69412.7345 70824.6661 1.00000 -0.00210 -0.00007 0.00210 0.99999 -0.00261 0.00007 0.00261 1.00000 1 0.03129 0.00125 0.00122 0.65189 0.02600 0.02548 7.16 8.46 24.24 29.91 35.98 37.28 52.16 70.34 80.83 99.49 120.53 173.96 184.76 191.98 209.29 258.74 281.25 297.72 337.28 364.80 399.27 409.69 415.45 453.38 520.95 580.04 602.13 633.40 646.11 679.70 680.38 725.67 752.36 757.62 760.01 786.10 803.52 823.34 832.56 864.61 894.43 918.76 920.79 955.05 1057.26 1074.42 1084.29 1099.62 1136.25 1152.27 1158.19 1189.59 1191.73 1200.47 1215.58 1238.02 1248.84 1313.70 1331.58 1368.29 1380.36 1396.90 1402.48 1410.48 1500.67 1508.03 1519.08 1520.69 1526.85 1544.00 1572.98 1589.79 1594.66 1612.05 1618.45 1639.05 1643.80 1668.34 1676.59 1701.43 1716.59 1744.90 1750.04 1777.76 1781.33 1788.63 1803.95 1854.71 1875.94 1882.76 1897.89 1903.77 1921.03 1961.56 1977.41 1993.16 1996.94 2006.21 2031.40 2040.41 2062.06 2069.50 2097.65 2100.91 2108.94 2121.34 2169.97 2200.00 2211.25 2257.05 2258.27 2269.71 2275.11 2298.81 2327.12 2351.17 2358.60 2361.77 2364.60 2376.36 2377.40 2397.77 2451.58 2457.47 2513.28 2559.04 2577.01 2588.60 2670.82 2818.78 2844.91 4582.18 4589.92 4605.57 4624.03 4645.32 4647.07 4648.79 4650.75 4666.19 4713.13 4770.09 4776.18 4834.57 4850.12 4864.84 4882.51 4884.11 4896.62 4912.77 4921.79 4940.89 5481.85 5538.90 5549.79 5557.14 0.478832 0.504614 0.505558 0.413179 -1612.033702 -1612.007921 -1612.006977 -1612.099356 3.098407D-04 MUNgauss RevisionA2.1 retrievium 11-Feb-2021 DUDE c1ccc2=[NH+][C@H](C=c2c1)C(=O)NCCCCCC(=O)N[C@H]3Nc4ccccc4S3 C63280882 RHF 6-31G(d) (6D,10F) C1 409.169823 |X|Y|Z| 35.858490 22.885104 190.293920 53.850524 27 6 7 16 22 4 1 |36.858105| |13.105767|36.858105| |7.681426|14.074021|36.858105| |6.805487|8.089594|13.445810|36.858105| |4.658566|5.268455|7.721973|14.550934|53.358707| |3.956044|4.650802|6.815810|9.321427|25.962877|0.500000| |4.103837|4.158127|5.197650|8.369409|17.959974|0.246798|36.858105| |3.566541|3.601998|4.376319|6.320213|12.417840|0.201522|17.519225|0.500000| |5.160894|4.673647|5.311499|8.471152|11.336455|0.163447|12.703460|0.247657|36.858105| |7.973280|6.890171|7.629284|13.100219|11.478463|0.164846|8.189990|0.173481|14.205936|36.858105| |14.238663|7.845319|6.573427|7.593471|7.188511|0.117657|5.065282|0.119405|7.443625|13.164511|36.858105| |3.360464|3.414697|4.114003|5.660354|10.527155|0.194758|12.271228|0.243065|7.462958|5.522210|3.973447|36.858105| |3.250685|3.428307|4.198949|5.414356|9.740128|0.205414|8.020802|0.169618|5.668955|4.855026|3.664807|15.957607|73.516695| |2.898147|2.848477|3.261597|4.227662|7.082331|0.132916|7.830949|0.198082|6.132680|4.456603|3.446580|14.267959|15.007552|53.358707| |2.447102|2.418179|2.711955|3.302158|5.277718|0.104456|4.974529|0.129678|4.252684|3.410433|2.814013|7.764151|11.937749|17.685991|36.858105| |2.225690|2.148253|2.337831|2.786579|4.254207|0.082793|3.935769|0.106387|3.682892|2.986643|2.567961|5.152137|7.944220|10.569908|12.500423|36.858105| |1.925153|1.873503|2.019223|2.329495|3.497568|0.069600|3.049632|0.082550|2.872440|2.446873|2.165766|3.842246|6.415077|6.780378|7.503747|12.448961|36.858105| |1.762908|1.695754|1.797236|2.046662|3.007599|0.059393|2.589087|0.070999|2.523951|2.179986|1.977710|3.065350|5.082467|5.197656|4.887246|7.513039|12.456316|36.858105| |1.567148|1.518608|1.601883|1.790191|2.610612|0.052167|2.182118|0.059762|2.121896|1.879921|1.728611|2.544848|4.349363|4.100916|3.749193|4.882473|7.492433|12.486985|36.858105| |1.450370|1.396491|1.457818|1.615489|2.327121|0.046300|1.929161|0.053158|1.907840|1.707443|1.594015|2.181003|3.709350|3.449350|2.979663|3.761600|4.888787|7.532638|12.525613|36.858105| |1.471339|1.404957|1.459153|1.621236|2.323075|0.045852|1.937910|0.053662|1.942505|1.732572|1.625981|2.156598|3.617179|3.424868|2.876422|3.685178|4.438963|6.873163|7.970186|15.880308|73.516695| |1.326744|1.284314|1.337533|1.466100|2.103862|0.042133|1.716792|0.047266|1.692888|1.535686|1.442955|1.926386|3.322109|2.977696|2.540475|3.041515|3.839556|5.076263|7.868331|14.033174|15.055328|53.358707| |1.232448|1.189944|1.230997|1.339907|1.907829|0.038149|1.545150|0.042644|1.536573|1.405936|1.334248|1.704055|2.936933|2.599765|2.158861|2.532863|3.023091|3.820290|5.028166|7.745448|12.030003|18.122369|36.858105| |1.248218|1.199312|1.237865|1.350965|1.920143|0.038216|1.562792|0.043305|1.563930|1.426538|1.356508|1.709974|2.920314|2.621169|2.151836|2.554410|2.979302|3.844304|4.741985|7.563028|14.203910|12.780441|17.666642|0.500000| |1.142050|1.109413|1.149742|1.245022|1.776368|0.035719|1.427282|0.039568|1.408572|1.295493|1.228820|1.566521|2.713500|2.367277|1.953770|2.238026|2.637913|3.173311|4.049881|5.359669|8.434139|10.971066|13.154260|0.249664|53.358707| |1.069488|1.038862|1.071584|1.152465|1.634248|0.032877|1.302586|0.036031|1.291569|1.197899|1.144468|1.418388|2.467728|2.118566|1.727041|1.945633|2.243145|2.621194|3.200301|3.993110|6.575868|7.314038|7.993966|0.178979|18.520256|36.858105| |0.996375|0.970767|1.001023|1.071995|1.519435|0.030646|1.204107|0.033409|1.191030|1.109509|1.061617|1.302668|2.270547|1.931694|1.561001|1.734216|1.968986|2.247004|2.662483|3.167581|5.311003|5.408376|5.157739|0.127376|10.474294|13.796126|36.858105| |0.944997|0.920548|0.945704|1.007622|1.421342|0.028669|1.120034|0.031005|1.112041|1.042309|1.002749|1.205517|2.107688|1.773758|1.422346|1.564968|1.754817|1.973591|2.290293|2.662044|4.524982|4.380060|4.015796|0.102091|6.985718|7.983226|13.704668|36.858105| |0.953431|0.926431|0.948434|1.008703|1.416667|0.028523|1.114909|0.030727|1.112958|1.046176|1.010837|1.199589|2.100909|1.760589|1.409593|1.550409|1.734084|1.949380|2.252940|2.618105|4.472042|4.275448|3.928592|0.099870|6.230781|6.882255|7.896182|13.773228|36.858105| |1.017383|0.985514|1.008264|1.075401|1.509079|0.030310|1.192329|0.032746|1.194310|1.119864|1.082119|1.288814|2.255358|1.899673|1.529157|1.697038|1.913927|2.180431|2.553477|3.031963|5.155880|5.052841|4.831879|0.119702|7.145149|7.909868|6.821051|7.929505|13.697150|36.858105| |1.081815|1.047346|1.075527|1.154052|1.627049|0.032654|1.294489|0.035595|1.293043|1.203813|1.156618|1.408650|2.456585|2.096106|1.704178|1.917822|2.200146|2.565494|3.100840|3.851264|6.421817|6.860859|7.387716|0.168227|11.080116|13.708178|7.934443|6.926521|7.987878|13.834998|36.858105| |1.197918|1.154172|1.185264|1.279518|1.803472|0.036042|1.446382|0.039548|1.451952|1.343847|1.289071|1.588106|2.762443|2.385485|1.960890|2.250714|2.628926|3.166823|3.942818|5.186326|8.479324|9.506969|10.335334|0.218658|9.887457|7.285480|4.838309|4.224173|4.661615|6.718853|10.748964|388.023441| |17.757060|8.756620|5.579165|4.923171|5.023164|0.090057|3.355084|0.083203|4.114802|5.631878|9.058736|2.852730|4.934838|3.443884|2.187125|2.025197|1.776611|1.647230|1.476210|1.377905|2.490790|1.723363|1.183337|0.033320|1.493588|1.032274|0.963184|0.916698|0.927055|0.988633|1.047208|8.227947|0.500000| |8.785340|17.724072|9.102517|5.708452|5.721097|0.108553|3.401756|0.084102|3.698835|4.962762|5.653108|2.906691|5.269458|3.366146|2.151258|1.927747|1.708556|1.556588|1.408808|1.301727|2.323975|1.640315|1.121322|0.031341|1.428270|0.986689|0.924789|0.879700|0.886045|0.940454|0.995667|7.767644|0.215800|0.500000| |5.506278|8.946385|17.758637|8.752556|9.226903|0.191929|4.542402|0.109993|4.305503|5.480075|4.797810|3.785612|7.118101|4.103283|2.564482|2.197139|1.925092|1.709121|1.537589|1.397537|2.473742|1.755462|1.187273|0.033056|1.517320|1.040316|0.974751|0.921567|0.922773|0.978250|1.041988|8.127148|0.123037|0.216756|0.500000| |4.457983|3.876337|4.153214|5.776688|7.808651|0.124818|8.390718|0.199683|17.757946|8.800530|6.379529|6.356982|8.569612|8.377470|4.343776|4.000484|3.051018|2.729603|2.254739|2.039610|3.736877|2.436985|1.625695|0.046276|2.012914|1.352216|1.241891|1.157238|1.159315|1.248213|1.355632|10.891285|0.104179|0.088447|0.096742|0.500000| |9.011139|5.570421|4.796715|5.473960|5.831299|0.098236|4.419726|0.107910|6.570759|8.704589|17.745694|3.619150|5.845851|4.489805|2.731900|2.571021|2.169361|2.012861|1.753237|1.630691|2.982090|2.002337|1.365568|0.038748|1.703864|1.166858|1.080243|1.020950|1.031358|1.106504|1.182604|9.402484|0.214919|0.123837|0.104909|0.180330|0.500000| |2.843277|2.748673|3.102805|4.018105|6.597343|0.120972|7.507598|0.216752|6.264403|4.389431|3.427243|9.433793|10.861864|26.028370|9.002668|7.359704|4.674232|3.793703|2.953813|2.534692|4.556718|2.957640|1.910862|0.054070|2.367405|1.554348|1.419309|1.301350|1.288594|1.387907|1.532704|12.366591|0.069315|0.066312|0.079126|0.188028|0.092834|0.500000| |2.245072|2.258615|2.554991|3.055849|4.971466|0.101990|4.484018|0.121861|3.689819|3.048191|2.530712|6.617202|10.922882|12.379103|17.565217|8.807202|6.840672|4.524685|3.642049|2.882034|4.874087|3.398785|2.117830|0.058263|2.649475|1.716148|1.560981|1.418083|1.395717|1.504160|1.676630|13.543783|0.055955|0.056382|0.068448|0.102103|0.067676|0.199646|0.500000| |2.500354|2.483430|2.776483|3.328357|5.201732|0.104026|4.646944|0.115246|4.083727|3.402424|2.842915|7.316363|13.101202|12.557189|17.636907|8.815078|6.790329|4.516161|3.633501|2.882546|4.882660|3.396417|2.121996|0.058184|2.609471|1.707314|1.540704|1.411352|1.407385|1.531868|1.700120|13.977626|0.062166|0.061569|0.073110|0.113405|0.076211|0.181204|0.302854|0.500000| |2.365212|2.237235|2.397652|2.864457|4.250986|0.080988|3.949456|0.104217|3.938742|3.176491|2.769933|4.971425|7.601929|9.694495|8.895725|17.527359|8.842852|6.908547|4.558898|3.686264|6.617021|4.039637|2.511002|0.071000|2.977169|1.919454|1.704362|1.548050|1.546982|1.703597|1.917575|16.188205|0.059958|0.055515|0.061716|0.123565|0.078417|0.192547|0.173536|0.212613|0.500000| |2.150595|2.072333|2.254353|2.691271|4.131608|0.080123|3.862390|0.109534|3.598273|2.891980|2.486235|4.745117|7.096217|9.660711|8.864824|17.493427|8.863554|6.908804|4.554478|3.675937|6.589960|4.032943|2.499574|0.071060|3.031180|1.928836|1.729283|1.554801|1.529515|1.663453|1.881152|15.499133|0.054445|0.051698|0.058904|0.110001|0.069441|0.217587|0.210603|0.173379|0.302787|0.500000| |1.818479|1.792437|1.947224|2.232430|3.394774|0.068660|2.917925|0.080247|2.673075|2.297176|2.024514|3.664719|6.219354|6.299121|6.888463|8.851027|17.509310|8.831126|6.853262|4.536931|7.148292|5.069394|2.931041|0.079351|3.586131|2.229210|1.976628|1.752609|1.713679|1.871665|2.150259|17.840435|0.046590|0.045621|0.052138|0.077379|0.055804|0.120740|0.205991|0.168874|0.173552|0.212238|0.500000| |1.942057|1.895512|2.037072|2.327934|3.459954|0.069211|2.954527|0.078075|2.802909|2.431291|2.168090|3.766568|6.554292|6.309148|6.912055|8.860595|17.509531|8.836878|6.878374|4.557305|7.180443|5.084699|2.949834|0.079260|3.498550|2.215160|1.940039|1.743212|1.738502|1.929495|2.205321|18.914881|0.049886|0.048170|0.054056|0.081635|0.060118|0.115876|0.171282|0.204826|0.211559|0.173806|0.303540|0.500000| |1.829905|1.738549|1.824084|2.077140|3.006930|0.058724|2.593612|0.070369|2.602468|2.250885|2.065800|3.026473|4.989384|5.084587|4.560189|6.908851|8.842305|17.566309|8.903516|6.971782|12.658834|6.467275|3.744863|0.106910|4.127859|2.557494|2.182768|1.939565|1.942013|2.193538|2.563829|23.023085|0.047683|0.044254|0.047798|0.079462|0.059091|0.103699|0.111970|0.120371|0.208847|0.172149|0.173376|0.210834|0.500000| |1.724252|1.656924|1.757462|2.006622|2.960720|0.058330|2.565189|0.071827|2.494300|2.141064|1.938864|2.968990|4.832623|5.069798|4.545927|6.883055|8.837537|17.561488|8.895095|6.925959|12.515158|6.454839|3.714582|0.107327|4.281256|2.583082|2.238031|1.954773|1.909921|2.112620|2.482403|21.202638|0.044754|0.042230|0.046425|0.075409|0.054932|0.106874|0.119982|0.111556|0.171657|0.208016|0.211063|0.173379|0.305177|0.500000| |1.502979|1.469401|1.559316|1.737752|2.555254|0.051527|2.121644|0.058580|2.028491|1.802109|1.648360|2.476548|4.262023|3.960467|3.634725|4.512118|6.806401|8.797292|17.516210|8.936707|10.975176|9.748026|4.701588|0.120576|5.567551|3.191028|2.703395|2.301027|2.222959|2.472754|2.991404|25.623697|0.039262|0.037961|0.041863|0.059213|0.046103|0.079110|0.102488|0.096780|0.111746|0.120151|0.203952|0.169751|0.173557|0.211395|0.500000| |1.573351|1.527511|1.607712|1.785759|2.589206|0.051893|2.141293|0.057865|2.088447|1.868787|1.726371|2.515403|4.379956|3.976797|3.654306|4.533024|6.847115|8.807962|17.513552|8.950163|10.998772|9.718030|4.737766|0.119351|5.220815|3.132927|2.600684|2.271162|2.269016|2.598931|3.127382|28.933287|0.041241|0.039462|0.042928|0.061193|0.048531|0.077931|0.097683|0.102789|0.120624|0.112055|0.170231|0.206290|0.210999|0.173558|0.303977|0.500000| |1.308873|1.274387|1.330922|1.454074|2.091317|0.042123|1.695556|0.046522|1.659301|1.511334|1.417004|1.916141|3.340901|2.939087|2.532950|2.964416|3.807135|4.723738|7.511443|9.319190|10.830807|26.023468|9.202154|0.181846|10.009421|5.175234|3.922314|3.199811|3.117443|3.647459|4.847608|45.012913|0.034664|0.033283|0.035794|0.048351|0.039914|0.058927|0.069896|0.069910|0.079353|0.079076|0.105030|0.105762|0.119941|0.119221|0.208261|0.210983|0.500000| 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