Version2.1 2020-12-26T23:52:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 12-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)NC1CC[NH+](CC1)CC(C)C)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 C12758604 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NC1CC[NH+](CC1)CC(C)C)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 C01[X(C25H33N4O2S2)] 192 C1 569 CC(C[NH+]1CCC(CC1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C)C CC(C[NH+]1CCC(CC1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C)C CC(C)C[NH+]1CCC(CC1)NC(=O)[C@H](C)SCC2=Nc3scc(c4ccccc4)c3C(=O)N2 InChIKey=CSDGRPQGFGEHTN-KRWDZBQOSA-O InChI=1S/C25H32N4O2S2/c1-16(2)13-29-11-9-19(10-12-29)26-23(30)17(3)32-15-21-27-24(31)22-20(14-33-25(22)28-21)18-7-5-4-6-8-18/h4-8,14,16-17,19H,9-13,15H2,1-3H3,(H,26,30)(H,27,28,31)/p+1/t17-/m0/s1 InChI=1/C25H32N4O2S2/c1-16(2)13-29-11-9-19(10-12-29)26-23(30)17(3)32-15-21-27-24(31)22-20(14-33-25(22)28-21)18-7-5-4-6-8-18/h4-8,14,16-17,19H,9-13,15H2,1-3H3,(H,26,30)(H,27,28,31)/p+1/t17-/m0/s1/fC25H33N4O2S2/h26-27,29H/q+1 C[C@@H](C(=O)NC1CC[NH+](CC1)CC(C)C)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 C01[X(C25H33N4O2S2)] 192 C01 569 CC(C[NH+]1CCC(CC1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C)C C[C@@H](C(=O)NC1CC[NH](CC1)CC(C)C)SCC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1 CC(C)C[NH]1CCC(CC1)NC(=O)[C@H](C)SCC2=N[C]3SC=C([C]4[CH][CH][CH][CH][CH]4)[C]3C(=O)N2 InChIKey=AXQCKSMMTPHKFO-KRWDZBQOSA-N InChI=1S/C25H33N4O2S2/c1-16(2)13-29-11-9-19(10-12-29)26-23(30)17(3)32-15-21-27-24(31)22-20(14-33-25(22)28-21)18-7-5-4-6-8-18/h4-8,14,16-17,19,29H,9-13,15H2,1-3H3,(H,26,30)(H,27,28,31)/t17-/m0/s1 InChI=1/C25H33N4O2S2/c1-16(2)13-29-11-9-19(10-12-29)26-23(30)17(3)32-15-21-27-24(31)22-20(14-33-25(22)28-21)18-7-5-4-6-8-18/h4-8,14,16-17,19,29H,9-13,15H2,1-3H3,(H,26,30)(H,27,28,31)/t17-/m0/s1/f/h26-27H 3474.4566957589 -2128.320878 1-A 35686.3559 129 440 569 |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|A|A|A| -92.03583 -92.03400 -20.63413 -20.59417 -15.84964 -15.69544 -15.69440 -15.64342 -11.45588 -11.44562 -11.43893 -11.43774 -11.42920 -11.42804 -11.40502 -11.38447 -11.38296 -11.37692 -11.36954 -11.36768 -11.36702 -11.35365 -11.34079 -11.31478 -11.31009 -11.30635 -11.30127 -11.28509 -11.27131 -11.26882 -11.26805 -11.26675 -11.26540 -9.04567 -9.04459 -6.72840 -6.72707 -6.72705 -6.72615 -6.72485 -6.72446 -1.50468 -1.49241 -1.47313 -1.40290 -1.35612 -1.29381 -1.25379 -1.23900 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0.630270 0.631214 0.531138 -2127.721375 -2127.690608 -2127.689664 -2127.789740 3.356565D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE C[C@@H](C(=O)NC1CC[NH+](CC1)CC(C)C)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 C12758604 RHF 6-31G(d) (6D,10F) C1 485.204495 |X|Y|Z| 28.781533 61.422440 176.308614 67.801324 26 6 7 16 20 4 2 |36.858105| |12.480359|36.858105| |8.852900|17.528491|0.500000| |7.573679|12.435212|0.251381|36.858105| |6.933231|7.951929|0.177344|15.899076|73.516695| |5.062365|7.732575|0.192504|13.988592|15.179214|53.358707| |3.860514|5.001020|0.128219|7.842795|12.466040|17.963647|36.858105| |3.112356|3.933812|0.103515|5.163467|8.113614|10.632927|12.472713|36.858105| |2.578167|3.064618|0.081313|3.875365|6.602944|6.845036|7.566381|12.505230|36.858105| |2.436362|2.845558|0.077497|3.585015|6.311020|6.064383|6.459458|7.604819|12.660985|53.358707| |2.384519|2.816891|0.078433|3.466532|5.940486|5.946200|5.887159|7.124666|9.334673|25.718959|0.500000| |2.740945|3.171176|0.086143|4.190599|7.790056|6.811625|7.548253|6.515715|7.681725|17.212546|0.258897|36.858105| |3.412398|4.168134|0.114198|5.996003|10.716779|10.523488|12.444425|7.630970|6.545116|10.393255|0.198805|12.514515|36.858105| |2.068140|2.338080|0.063641|2.832199|5.086869|4.515315|4.364126|4.959525|7.676934|17.204444|0.258633|7.563030|4.938302|36.858105| |1.892810|2.109544|0.058379|2.499789|4.522632|3.871244|3.530764|3.768082|4.921580|10.111562|0.196830|6.065063|4.225455|12.429272|36.858105| |1.663825|1.823440|0.050217|2.114918|3.840099|3.203668|2.827936|3.026290|3.854459|6.707799|0.129556|4.221977|3.199760|7.693848|12.417330|36.858105| |1.846305|2.078602|0.058592|2.416094|4.270743|3.779858|3.319853|3.604437|4.375034|8.489615|0.201584|5.082188|3.982915|7.468383|12.428322|7.540624|36.858105| |6.739285|10.384704|0.221051|6.942818|8.988766|8.598658|4.406462|3.927645|3.015709|3.634491|0.073736|2.800912|3.482129|2.222808|1.976708|1.732915|1.957624|388.023441| 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|2.398906|2.693763|0.072196|2.463269|3.854249|3.532992|2.322654|2.468636|2.132623|2.553308|0.052682|1.808207|1.997614|1.678246|1.512369|1.388316|1.526451|25.745979|3.720612|4.964536|5.998230|0.099444|4.831770|6.822735|7.414825|7.351225|10.983704|388.023441| |2.823917|3.183193|0.086210|2.756237|4.239074|3.854761|2.435743|2.498678|2.116044|2.571171|0.053222|1.859502|2.101436|1.669386|1.515442|1.378478|1.533754|31.836979|5.212554|8.534266|9.959132|0.146905|7.895863|9.528837|13.942101|8.108745|7.758223|78.704304|36.858105| |3.519900|4.125755|0.109923|3.422430|5.101397|4.742384|2.871776|2.882885|2.368061|2.860625|0.059052|2.094693|2.423819|1.824736|1.645591|1.480228|1.658923|46.857765|7.854729|14.986584|11.212033|0.165246|6.645380|8.357016|7.783251|5.184356|5.015458|50.265960|13.910035|53.358707| |1.891201|2.009315|0.055916|1.803380|2.907176|2.492683|1.653425|1.695505|1.514823|1.901599|0.039539|1.372232|1.501289|1.275744|1.187717|1.103028|1.211549|17.175361|2.795291|3.573264|5.585356|0.100003|5.800097|10.432802|7.228639|12.793229|7.669694|33.674523|5.038370|5.138675|36.858105| |1.703412|1.818400|0.050929|1.657995|2.684696|2.314391|1.553431|1.607745|1.450211|1.828962|0.038189|1.310743|1.422781|1.234665|1.154633|1.076465|1.184098|15.242609|2.420954|2.980536|4.519158|0.083069|4.326920|7.890280|5.109368|7.652979|6.215856|28.784686|4.011938|4.294967|13.700163|36.858105| |1.542561|1.627506|0.045681|1.491420|2.437653|2.070415|1.399736|1.441573|1.313133|1.669651|0.034841|1.199899|1.294866|1.134871|1.068175|1.000628|1.095634|13.334308|2.108071|2.512538|3.819550|0.072437|3.522103|6.720458|3.849095|5.054541|4.343080|22.337430|3.142032|3.537332|7.896635|13.746793|36.858105| |1.522294|1.583920|0.044364|1.443517|2.372233|1.981923|1.337798|1.364018|1.244399|1.587692|0.033016|1.149171|1.240763|1.080474|1.019078|0.955677|1.041327|12.864875|2.053008|2.422701|3.743538|0.072236|3.444458|6.841133|3.587193|4.455985|3.741112|20.068792|2.910745|3.342572|6.834660|7.942249|13.768410|36.858105| |1.651305|1.704696|0.047529|1.535810|2.520565|2.089579|1.399477|1.415747|1.283938|1.633857|0.033864|1.189476|1.291303|1.107251|1.041236|0.973776|1.059491|13.958368|2.266021|2.709505|4.285385|0.082563|4.063530|8.316506|4.132796|5.039547|3.996750|21.515175|3.238022|3.695321|7.912110|6.893067|7.952774|13.737157|36.858105| |1.852858|1.927400|0.053514|1.719117|2.795925|2.340527|1.552633|1.571679|1.410788|1.781796|0.036906|1.296902|1.417721|1.199076|1.120613|1.043056|1.138645|16.188366|2.668064|3.324129|5.350935|0.099434|5.468012|10.912097|5.826107|7.579778|5.300705|27.056311|4.212869|4.583503|13.690348|7.952317|6.878394|7.931282|13.779447|36.858105| |17.606534|8.843863|0.212855|6.994691|13.030102|6.415912|3.757830|2.972542|2.515553|3.321238|0.066276|2.812949|3.504814|2.079545|1.927194|1.689518|1.875811|35.873482|4.451592|3.306090|3.957229|0.083902|2.398984|3.910741|2.246080|1.924428|1.866776|15.108313|2.454339|4.038144|1.723251|1.568584|1.432734|1.415708|1.525815|1.692771|0.500000| |17.588046|8.820504|0.212719|5.505754|8.878182|5.639088|3.245470|2.734445|2.294044|2.959086|0.059671|2.399473|2.918528|1.870447|1.727407|1.531765|1.700532|44.532055|6.449728|4.359199|5.171334|0.111932|2.984106|4.802248|2.713089|2.254452|2.146193|17.366303|2.954267|5.002030|1.999300|1.784218|1.617399|1.607366|1.758740|1.979098|0.301668|0.500000| |17.609160|8.808452|0.173253|6.815847|12.020213|6.422556|3.772745|3.069585|2.576563|3.264245|0.064261|2.684420|3.255649|2.055309|1.863614|1.651458|1.794433|44.669150|4.982475|3.723141|4.288423|0.088267|2.591587|4.140470|2.474931|2.105385|2.061937|17.060170|2.770648|4.653773|1.855481|1.667470|1.510907|1.494090|1.624224|1.823142|0.301625|0.301043|0.500000| |4.707452|7.386031|0.192856|9.366974|10.919239|26.038016|9.003637|7.547743|4.732292|5.549037|0.114551|4.258526|5.972410|3.098105|2.667353|2.233047|2.660537|52.534833|4.767881|3.967018|4.301839|0.083161|2.678168|4.154327|2.722731|2.338854|2.384170|20.934038|3.238683|5.546228|2.000710|1.853700|1.641977|1.561016|1.645086|1.857543|0.117424|0.112308|0.120956|0.500000| 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|2.515723|2.850305|0.078987|3.617677|6.778945|5.619762|5.494191|4.891046|5.608512|12.335597|0.223776|17.669742|8.812077|7.052101|6.935084|4.589247|5.824480|17.762460|2.107101|1.896447|2.313803|0.046445|1.544124|2.542938|1.555968|1.429651|1.460877|11.822994|1.714608|2.605874|1.295908|1.242988|1.144020|1.097425|1.132926|1.228550|0.072783|0.061937|0.067850|0.100135|0.141049|0.107734|0.127630|0.143950|0.126576|0.301575|0.500000| |3.254181|4.044771|0.116768|5.387395|8.993313|9.629622|8.833976|6.854530|5.723392|9.321248|0.209024|8.843844|17.515785|4.569728|4.123462|3.103757|4.200174|24.292823|2.799906|2.447890|2.920966|0.058517|1.904585|3.094802|1.906380|1.713420|1.738659|14.308388|2.129406|3.332159|1.530974|1.457433|1.325805|1.266041|1.312875|1.439983|0.092615|0.079043|0.084121|0.166385|0.174383|0.139870|0.201202|0.132828|0.128464|0.172750|0.214106|0.500000| |3.724206|4.386128|0.119988|6.437303|12.917645|9.499126|8.850646|5.541445|4.907260|7.588258|0.145154|8.964107|17.613204|4.109475|3.707984|2.908779|3.469602|24.382803|2.760264|2.359860|2.818608|0.056941|1.825800|2.976920|1.813579|1.625836|1.642866|13.477857|2.018765|3.176681|1.457739|1.376232|1.257823|1.212851|1.267069|1.388056|0.110554|0.086932|0.097941|0.146506|0.216817|0.123664|0.139932|0.129257|0.108036|0.213713|0.212899|0.302714|0.500000| |2.070170|2.305597|0.061885|2.808114|5.157413|4.368941|4.235481|4.603898|6.969596|12.433210|0.182168|7.080023|4.640791|17.614633|8.767385|6.993717|5.456559|15.543966|1.837001|1.713057|2.090172|0.041348|1.423590|2.339069|1.467979|1.374565|1.432742|11.650938|1.627884|2.423398|1.244745|1.200569|1.105095|1.055944|1.085193|1.174917|0.057920|0.051783|0.057860|0.082159|0.120255|0.110736|0.112854|0.213216|0.174251|0.217310|0.177828|0.113650|0.111583|0.500000| |1.949610|2.209337|0.060145|2.621729|4.622367|4.203015|3.933365|4.775965|7.442191|12.443806|0.220981|5.587682|4.162544|17.605048|8.842730|7.079317|6.761731|15.334051|1.832760|1.737069|2.122862|0.041748|1.457514|2.391572|1.515448|1.428371|1.498674|12.192724|1.682681|2.481320|1.291858|1.255766|1.152887|1.093104|1.116215|1.208522|0.053884|0.049402|0.053931|0.082316|0.104680|0.115210|0.125726|0.186139|0.234893|0.145727|0.143171|0.110343|0.096847|0.301828|0.500000| |1.957126|2.161011|0.059854|2.581305|4.764318|3.920981|3.569216|3.588832|4.467676|9.101455|0.172300|6.651956|4.483004|8.864709|17.556042|8.952404|8.878482|14.090092|1.720470|1.591220|1.971256|0.039481|1.340590|2.225725|1.360815|1.271934|1.307370|10.437868|1.485032|2.205629|1.164294|1.128048|1.045475|1.001434|1.026177|1.103717|0.056013|0.049383|0.053437|0.073707|0.095639|0.084707|0.096048|0.118804|0.113864|0.168912|0.241186|0.119307|0.113291|0.214122|0.173970|0.500000| |1.594984|1.754402|0.048312|2.014410|3.611948|3.072245|2.683818|2.962653|3.784365|6.223531|0.123166|3.734637|2.941812|6.911894|8.747823|17.547255|6.849718|12.051735|1.492781|1.422928|1.775263|0.035225|1.231055|2.047859|1.269523|1.208947|1.259145|9.988006|1.382212|2.007600|1.111336|1.088612|1.011480|0.962998|0.978273|1.047342|0.044640|0.040993|0.044021|0.060334|0.072677|0.074481|0.080711|0.101794|0.111232|0.100495|0.108364|0.080152|0.073586|0.169551|0.209783|0.173833|0.500000| |1.571390|1.709171|0.047379|1.960436|3.567150|2.932100|2.531058|2.654439|3.230676|5.518879|0.110177|3.675985|2.890398|5.556306|8.818283|17.590740|6.891436|11.488048|1.435966|1.356203|1.701953|0.034030|1.175787|1.966115|1.200202|1.138578|1.175223|9.254624|1.297514|1.890554|1.052015|1.028772|0.959914|0.918278|0.934384|0.997365|0.044552|0.040387|0.043160|0.056887|0.068672|0.066133|0.072489|0.087488|0.089859|0.098861|0.114362|0.079082|0.074511|0.142782|0.142873|0.216066|0.302027|0.500000| |1.659297|1.801916|0.049172|2.096770|3.853308|3.138808|2.780941|2.932870|3.749579|6.260949|0.115261|4.102998|3.096724|7.049680|8.732681|17.559664|5.473602|12.167574|1.495714|1.410723|1.756736|0.034986|1.211086|2.015211|1.242559|1.177286|1.221416|9.704809|1.353358|1.979307|1.082010|1.053053|0.979514|0.937969|0.957914|1.026163|0.046838|0.042322|0.046123|0.060343|0.077637|0.073614|0.077173|0.106876|0.103286|0.117583|0.120990|0.081247|0.079379|0.211693|0.176128|0.213114|0.300937|0.302383|0.500000| |2.004261|2.285833|0.065165|2.674672|4.684120|4.241633|3.716811|3.970054|4.586760|9.166913|0.243884|5.737016|4.669204|6.589567|8.658288|5.456530|17.508512|15.115353|1.869779|1.740442|2.157320|0.043109|1.468006|2.432880|1.490632|1.390783|1.427507|11.396091|1.626596|2.413271|1.270168|1.238350|1.142825|1.085811|1.106699|1.192546|0.056724|0.051125|0.053555|0.082719|0.091698|0.091231|0.117967|0.108280|0.123301|0.126017|0.187388|0.144666|0.110806|0.137182|0.161012|0.212226|0.138680|0.141461|0.121818|0.500000| |1.714275|1.905180|0.053960|2.181428|3.880604|3.338323|2.850671|3.011670|3.514740|6.366281|0.144827|4.163519|3.400557|5.470928|8.822940|7.000770|17.591955|12.709595|1.598520|1.503252|1.885526|0.037768|1.296323|2.165345|1.316760|1.241323|1.274651|10.046673|1.423110|2.083931|1.144426|1.121423|1.042784|0.993179|1.008732|1.079219|0.048644|0.044139|0.046213|0.065384|0.073529|0.072680|0.086708|0.088397|0.097501|0.101157|0.135314|0.099761|0.085406|0.122802|0.140276|0.211671|0.173574|0.210395|0.141894|0.304709|0.500000| |1.771472|2.002596|0.056365|2.299553|4.008376|3.627876|3.147649|3.572945|4.363081|7.771648|0.187773|4.367325|3.583198|6.835396|8.747356|6.747674|17.532709|13.702316|1.703014|1.617497|2.012001|0.039926|1.387438|2.301056|1.425703|1.347421|1.396996|11.121978|1.555398|2.273719|1.233205|1.210580|1.118724|1.058739|1.073404|1.153528|0.049503|0.045580|0.047938|0.072317|0.080041|0.085890|0.104877|0.104857|0.129229|0.104906|0.129225|0.105272|0.086036|0.139326|0.201925|0.173050|0.200248|0.166422|0.138648|0.300185|0.302498|0.500000| |6.222342|6.297328|0.167166|4.233141|6.368356|5.049076|2.915409|2.647412|2.195506|2.764509|0.056565|2.140411|2.551386|1.756266|1.612777|1.440842|1.611727|56.172781|17.591934|8.986981|9.735311|0.208524|4.746491|7.127130|4.078427|3.119569|2.869516|23.483862|4.482179|8.279246|2.664632|2.293922|2.026817|2.007806|2.241829|2.619669|0.132685|0.222140|0.152851|0.110952|0.078337|0.076803|0.073701|0.059298|0.057089|0.057901|0.055040|0.070903|0.072055|0.048079|0.047399|0.045218|0.039142|0.037905|0.039537|0.048271|0.041733|0.044005|0.500000| |5.356909|6.657782|0.214322|4.524678|6.477721|5.740085|3.202359|2.935136|2.379466|3.022949|0.063118|2.325635|2.835851|1.890385|1.743390|1.538341|1.773930|56.262200|17.559571|8.969029|9.590297|0.203194|4.710361|7.066781|4.069359|3.120431|2.879576|23.642457|4.496705|8.345498|2.660989|2.349092|2.062094|2.001609|2.183660|2.532792|0.123408|0.168307|0.123870|0.132651|0.082177|0.083452|0.084861|0.062622|0.061995|0.061360|0.059978|0.081640|0.078844|0.050904|0.051056|0.048701|0.041841|0.040497|0.041749|0.053869|0.045791|0.048515|0.301974|0.500000| |1.870628|2.029673|0.055364|1.879061|3.022119|2.662498|1.797627|1.900663|1.704530|2.091198|0.043287|1.479686|1.601196|1.406903|1.290284|1.202534|1.309145|17.828625|2.664033|3.342542|4.567925|0.080206|4.039614|6.386011|5.707240|8.816664|17.794434|55.342498|5.446862|5.386667|6.792914|6.323040|4.526403|3.795576|3.889446|4.854601|0.047179|0.053397|0.051846|0.059861|0.048388|0.057507|0.054296|0.045851|0.048101|0.040093|0.038410|0.045007|0.042535|0.038172|0.040073|0.034777|0.033937|0.031589|0.032822|0.037858|0.034065|0.037383|0.068789|0.068997|0.500000| |1.696824|1.833472|0.051449|1.686309|2.721004|2.381446|1.604733|1.679135|1.514615|1.904732|0.039910|1.354782|1.467854|1.285365|1.200076|1.118184|1.235312|15.418750|2.407702|2.952944|4.347540|0.079372|4.018870|7.029112|4.890708|7.102054|6.578549|30.656321|4.061614|4.345346|8.914832|17.717645|8.926764|5.651589|4.962534|5.651309|0.043452|0.048967|0.046075|0.053282|0.042679|0.049435|0.048785|0.040332|0.042671|0.036358|0.035648|0.041905|0.039194|0.034593|0.036473|0.032436|0.031513|0.029643|0.030307|0.035882|0.032438|0.035238|0.062451|0.065236|0.193590|0.500000| 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