Version2.1 2020-12-15T04:50:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCn1c(=O)c2c3c(sc2nc1S[C@H](C)C(=O)c4c(n(c(=O)n(c4=O)C)C)N)C[C@@H](CC3)C C21121547 RHF 6-31G(d) (6D,7F) CCn1c(=O)c2c3c(sc2nc1S[C@H](C)C(=O)c4c(n(c(=O)n(c4=O)C)C)N)C[C@@H](CC3)C C01[X(C22H27N5O4S2)] 174 C1 557 CCn1c(S[C@@H](C(=O)c2c(N)n(C)c(=O)n(c2=O)C)C)nc2c(c1=O)c1CC[C@H](Cc1s2)C CCn1c(S[C@@H](C(=O)c2c(N)n(C)c(=O)n(c2=O)C)C)nc2c(c1=O)c1CC[C@H](Cc1s2)C CCN1C(=O)c2c(sc3C[C@H](C)CCc23)N=C1S[C@H](C)C(=O)C4=C(N)N(C)C(=O)N(C)C4=O InChIKey=GDUOCKSNIVYGPE-GHMZBOCLSA-N InChI=1S/C22H27N5O4S2/c1-6-27-20(30)14-12-8-7-10(2)9-13(12)33-18(14)24-21(27)32-11(3)16(28)15-17(23)25(4)22(31)26(5)19(15)29/h10-11H,6-9,23H2,1-5H3/t10-,11-/m1/s1 InChI=1/C22H27N5O4S2/c1-6-27-20(30)14-12-8-7-10(2)9-13(12)33-18(14)24-21(27)32-11(3)16(28)15-17(23)25(4)22(31)26(5)19(15)29/h10-11H,6-9,23H2,1-5H3/t10-,11-/m1/s1 CCn1c(=O)c2c3c(sc2nc1S[C@H](C)C(=O)c4c(n(c(=O)n(c4=O)C)C)N)C[C@@H](CC3)C C01[X(C22H27N5O4S2)] 174 C01 557 CCn1c(S[C@@H](C(=O)c2c(N)n(C)c(=O)n(c2=O)C)C)nc2c(c1=O)c1CC[C@H](Cc1s2)C CCN1[C]([N][C]2[C]([C]3=C(S2)C[C@@H](CC3)C)C1=O)S[C@@H]([C]([C]1[C](=O)N(C)C(=O)N([C]1[NH2])C)=O)C CCN1[C]([N][C]2SC3=C(CC[C@@H](C)C3)[C]2C1=O)S[C@H](C)C(=O)[C]4[C](N)N(C)C(=O)N(C)C4=O InChIKey=GDUOCKSNIVYGPE-GHMZBOCLSA-N InChI=1S/C22H27N5O4S2/c1-6-27-20(30)14-12-8-7-10(2)9-13(12)33-18(14)24-21(27)32-11(3)16(28)15-17(23)25(4)22(31)26(5)19(15)29/h10-11H,6-9,23H2,1-5H3/t10-,11-/m1/s1 InChI=1/C22H27N5O4S2/c1-6-27-20(30)14-12-8-7-10(2)9-13(12)33-18(14)24-21(27)32-11(3)16(28)15-17(23)25(4)22(31)26(5)19(15)29/h10-11H,6-9,23H2,1-5H3/t10-,11-/m1/s1 3780.1699895617 -2215.6424995 1-A 23765.3898 129 428 557 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2258.87 2268.91 2281.97 2317.29 2339.02 2351.15 2352.14 2353.49 2354.24 2364.73 2365.67 2367.26 2368.04 2369.75 2371.19 2378.82 2386.99 2397.99 2407.15 2435.13 2441.11 2499.31 2576.62 2625.07 2705.74 2751.27 2774.40 2834.90 4572.28 4579.60 4590.74 4600.30 4611.73 4628.21 4638.43 4645.44 4650.17 4654.40 4683.40 4692.08 4705.26 4714.94 4716.80 4743.47 4747.05 4749.56 4761.94 4778.82 4807.87 4833.50 4894.75 4912.04 4919.81 5395.00 5720.52 0.519793 0.550427 0.551371 0.455551 -2215.122707 -2215.092073 -2215.091129 -2215.186948 3.213785D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE CCn1c(=O)c2c3c(sc2nc1S[C@H](C)C(=O)c4c(n(c(=O)n(c4=O)C)C)N)C[C@@H](CC3)C C21121547 RHF 6-31G(d) (6D,10F) C1 489.150448 |X|Y|Z| 136.805633 66.167110 25.913154 61.672110 22 6 7 16 16 4 2 |36.858105| |12.504364|36.858105| |7.635042|12.911436|53.358707| |5.898857|7.818665|18.415278|36.858105| |5.869861|7.167684|11.453279|15.841710|73.516695| |4.245035|5.105318|10.848313|13.202075|14.352225|36.858105| 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|1.938725|2.103703|2.990091|1.943731|3.124020|1.958157|1.751424|1.778160|14.833116|2.209678|3.487459|2.542549|21.536154|3.800201|0.104548|3.326457|5.092986|8.110299|7.912682|13.935619|53.358707| |1.837708|2.000917|2.902218|1.918554|3.071473|1.972630|1.784390|1.840433|15.532034|2.249312|3.501854|2.476824|20.060758|3.607271|0.104231|3.221561|4.423807|6.723179|6.702868|7.851915|18.575483|36.858105| |1.651236|1.788098|2.580923|1.732021|2.799764|1.785276|1.638579|1.695943|14.102440|2.010876|3.061087|2.162031|17.091414|2.951170|0.085460|2.700173|3.463120|5.459702|4.718428|5.438236|11.518871|15.930381|73.516695| |1.977156|2.168311|3.225070|2.130484|3.360109|2.229325|2.005046|2.092850|18.201240|2.607272|4.110741|2.822341|22.476472|4.305291|0.130461|3.820748|5.026542|7.101347|7.853914|6.954147|11.078933|14.004043|15.039744|53.358707| |2.298143|2.538564|3.835803|2.470897|3.826361|2.581087|2.261886|2.345862|20.944749|3.096714|5.124070|3.497838|28.872154|6.275169|0.193843|5.239837|7.464827|9.264623|13.146053|7.798967|9.315802|7.784556|9.560744|18.563678|36.858105| |2.392893|2.647668|4.141791|2.696180|4.107120|2.901313|2.536116|2.681273|25.058281|3.614605|6.038159|3.876631|30.046097|6.831298|0.238463|6.005522|6.476040|8.168600|8.075153|5.332781|6.515173|5.449825|7.567699|11.658935|15.860328|73.516695| |1.820592|1.990076|2.997159|2.032046|3.213506|2.173504|1.998086|2.129617|18.613873|2.546389|3.878489|2.589260|19.520695|3.599082|0.112312|3.341270|3.822870|5.585339|5.072818|4.529272|7.024923|7.838628|12.387931|17.677706|7.829349|12.948945|36.858105| |1.752051|1.881673|2.625207|1.723502|2.811351|1.721263|1.555867|1.571218|12.817825|1.904103|2.946219|2.174363|18.185753|3.012841|0.082037|2.707806|3.857402|6.623573|5.077411|7.747414|17.712480|7.827878|12.679079|7.074543|4.486052|6.224354|3.917076|36.858105| |2.270607|2.441542|3.346805|2.106070|3.397580|2.050879|1.796381|1.780104|14.638738|2.280440|3.682913|2.832156|26.192103|4.353006|0.109074|3.699992|6.679309|13.113064|7.960527|14.380095|11.330637|5.297837|7.461165|6.385177|5.174864|7.156289|3.446495|7.049808|53.358707| |2.344493|2.543650|4.219613|3.733057|6.069617|5.059715|7.522682|12.664778|47.529544|4.814814|4.926644|3.092955|17.248596|2.400239|0.073213|2.376170|2.035137|3.326405|1.927502|1.696970|2.181562|1.670814|2.774989|2.562475|2.060673|4.142053|1.947626|1.431496|2.153893|36.858105| |2.285209|2.432656|3.904764|3.528477|6.095747|4.433113|6.643109|7.620934|32.633766|3.897205|4.156079|2.746113|15.582468|2.111538|0.062968|2.095835|1.818525|3.025097|1.712696|1.528652|1.964746|1.489410|2.484986|2.249460|1.798621|3.546623|1.692036|1.304161|1.965938|12.399467|36.858105| |2.358722|2.452801|3.918598|3.532946|6.140260|4.360023|6.251251|6.783690|31.138124|3.825544|4.124466|2.745743|15.626465|2.109952|0.062185|2.130575|1.810040|3.025305|1.691945|1.509195|1.931658|1.457737|2.427183|2.198861|1.766569|3.483454|1.645424|1.283185|1.948588|8.925634|17.495358|0.500000| |2.480593|2.688236|4.280207|4.044985|7.329892|4.895918|7.600753|6.778310|29.758451|3.958135|4.224189|2.884311|16.173944|2.122436|0.063010|2.060985|1.835566|3.080009|1.714883|1.537246|1.966513|1.477820|2.460727|2.216225|1.776320|3.461942|1.646324|1.309728|1.991768|7.580060|12.427531|0.247825|36.858105| |3.097718|3.404204|5.605951|5.872969|10.866691|7.228694|12.629020|7.623125|33.505467|5.029510|5.159533|3.591441|19.191858|2.430458|0.071737|2.342036|2.062636|3.472687|1.887245|1.676784|2.115749|1.574938|2.596245|2.368152|1.930077|3.766269|1.732497|1.401465|2.181721|6.298377|7.482302|0.194665|12.436226|36.858105| |1.934416|2.043074|3.185503|2.764640|4.841954|3.292289|4.377864|4.950853|25.222838|3.019149|3.386959|2.264881|13.332749|1.831431|0.054419|1.821792|1.609283|2.685905|1.536922|1.387583|1.802575|1.372343|2.311904|2.057404|1.619757|3.166868|1.561419|1.205947|1.786031|7.539283|12.464761|0.247688|7.507071|4.881268|36.858105| |17.595920|8.840368|9.398225|6.317466|12.124457|4.495114|3.619342|3.000011|20.999332|3.906118|5.476412|5.035924|30.704692|3.175571|0.083306|3.072989|2.707218|4.940390|2.263235|2.022481|2.425167|1.708862|2.750367|2.509764|2.122558|3.971289|1.722728|1.615117|2.772161|2.483971|2.469310|0.071773|2.701058|3.444258|2.069290|0.500000| |17.576061|8.782946|9.330148|5.146621|8.502648|4.016367|3.167836|2.769599|20.792682|3.883915|6.038773|5.909106|42.532440|4.025645|0.099551|3.913280|3.395462|6.388360|2.702309|2.386233|2.787860|1.932273|3.065865|2.840643|2.456640|4.556175|1.907714|1.838935|3.308867|2.294326|2.205543|0.063613|2.335990|2.865382|1.874421|0.299965|0.500000| |17.548916|8.878086|7.578149|4.592779|8.515101|3.475723|2.858587|2.462896|17.743681|3.203592|4.729130|4.439389|31.688410|3.154357|0.080623|2.957918|2.827477|5.391661|2.336705|2.130150|2.527837|1.745999|2.803832|2.521490|2.125945|3.873368|1.700564|1.700774|2.998328|2.086720|2.053817|0.058657|2.234269|2.722890|1.768571|0.301249|0.301301|0.500000| |8.869603|17.694207|12.613894|7.656516|14.798337|4.903119|3.795147|3.096930|21.783869|4.192268|5.957444|5.817165|34.470313|3.369910|0.091483|2.959918|2.927475|5.299082|2.466089|2.210308|2.648155|1.861401|2.987984|2.725741|2.299649|4.247131|1.857287|1.759107|3.021963|2.530296|2.465933|0.068451|2.803114|3.573216|2.077303|0.213720|0.173245|0.213121|0.500000| |8.809683|17.667055|12.432011|5.799932|9.315336|4.292978|3.280958|2.840984|21.494444|4.150978|6.667265|7.248789|54.206943|4.416353|0.113950|3.658073|3.847251|7.196309|3.061097|2.708711|3.139334|2.159063|3.403056|3.160529|2.736713|4.971219|2.092148|2.059232|3.755327|2.327927|2.201363|0.061175|2.401806|2.939189|1.879354|0.173231|0.209294|0.213103|0.304021|0.500000| |3.574436|3.685497|6.054575|3.743978|5.481737|3.940495|3.210826|3.246672|30.227980|5.035969|9.363859|6.129771|45.283854|8.848334|0.214648|17.620519|5.536044|8.332567|4.372761|3.366017|3.874267|2.815303|4.296646|4.530288|4.341281|9.190216|3.047943|2.369474|4.192539|2.669265|2.334539|0.066549|2.274009|2.612912|1.998777|0.092891|0.115764|0.085062|0.086145|0.102546|0.500000| |2.827017|2.947242|4.572480|2.891457|4.388978|3.029217|2.586947|2.668195|24.422993|3.738173|6.501696|4.362431|36.070179|8.842850|0.213454|17.591219|6.902594|9.475446|5.932299|4.294714|4.870692|3.564369|5.270787|5.936096|6.074711|12.920350|3.832041|2.860529|5.070054|2.287499|2.003728|0.056369|1.945841|2.166685|1.764228|0.072959|0.088988|0.070344|0.071105|0.085132|0.302081|0.500000| |3.456366|3.448631|5.121993|3.095606|4.738920|3.063047|2.555421|2.529972|21.938554|3.605691|6.347369|4.803095|45.293500|8.786662|0.173720|17.576722|6.986964|11.495237|5.014886|3.934177|4.316731|2.979782|4.487444|4.604184|4.413065|8.332831|2.937149|2.649307|5.103143|2.152131|1.937734|0.055095|1.917048|2.178579|1.695529|0.086643|0.115157|0.085671|0.080427|0.100763|0.300000|0.299194|0.500000| |1.664777|1.811541|2.692496|1.839541|2.943318|1.953678|1.815470|1.927286|16.427610|2.244791|3.363133|2.279718|17.165483|3.033794|0.092475|2.833270|3.267281|4.951468|4.236118|4.082829|6.730506|7.736719|14.992118|12.507126|5.734742|9.232599|17.731638|3.994082|4.361862|1.785941|1.567046|0.042269|1.528164|1.595811|1.460594|0.043865|0.048194|0.043550|0.047365|0.052893|0.072404|0.088491|0.070904|0.500000| |1.800673|1.943313|2.940005|2.003415|3.165591|2.158789|1.994766|2.144644|18.899840|2.542363|3.853678|2.544537|19.025676|3.549292|0.109405|3.475991|3.664353|5.375892|4.659142|4.078651|6.064598|6.129174|9.867013|12.383677|6.984054|12.904154|17.641526|3.484409|4.341689|1.970584|1.707486|0.046412|1.643046|1.725556|1.576670|0.047589|0.052776|0.046562|0.050172|0.056241|0.088676|0.114676|0.084574|0.299301|0.500000| |1.881969|2.084623|3.185813|2.177050|3.420750|2.361122|2.175620|2.340632|20.746222|2.794342|4.217091|2.761441|20.203476|3.676670|0.119671|3.329995|3.735535|5.428120|4.717811|4.073314|5.997333|6.027888|9.632197|12.415425|7.120372|13.253731|17.658375|3.433395|4.331322|2.133193|1.829805|0.049015|1.780454|1.869218|1.683638|0.049625|0.054365|0.048558|0.054283|0.060595|0.086267|0.103577|0.079998|0.299168|0.301661|0.500000| |1.725154|1.826899|2.530126|1.659608|2.716925|1.650289|1.492615|1.503855|12.214863|1.818142|2.811494|2.086734|17.587220|2.894634|0.077170|2.673479|3.707381|6.573370|4.658041|6.890459|12.338418|6.041336|9.892251|6.041843|4.026428|5.736563|3.454046|17.595726|9.644582|1.372290|1.256306|0.034508|1.259419|1.349230|1.162218|0.044169|0.050624|0.046706|0.047283|0.055417|0.064738|0.078543|0.074188|0.096721|0.088783|0.084138|0.500000| |1.615983|1.733579|2.432943|1.617691|2.646635|1.628959|1.487745|1.512334|12.299583|1.798846|2.745754|2.003131|16.318637|2.692314|0.074657|2.457331|3.297255|5.572999|4.260848|5.737929|12.565881|7.842392|15.727468|6.851115|4.081117|5.822482|4.026452|17.754071|6.912015|1.389838|1.265308|0.034504|1.266025|1.343964|1.177268|0.041718|0.046892|0.043529|0.045328|0.052177|0.060663|0.072726|0.066243|0.120146|0.098685|0.096723|0.301402|0.500000| |1.773175|1.917455|2.645715|1.732962|2.840507|1.714905|1.547230|1.550647|12.529947|1.879836|2.902023|2.169172|18.199440|2.910658|0.079223|2.562695|3.710591|6.547349|4.644491|6.847512|12.324117|6.067277|9.989715|6.037644|4.005219|5.692700|3.450692|17.589441|9.537438|1.410616|1.291034|0.035210|1.306356|1.400652|1.193426|0.045222|0.051316|0.048127|0.050071|0.058764|0.062804|0.073533|0.069883|0.097248|0.084862|0.087324|0.298070|0.301648|0.500000| |2.530809|2.708388|3.658776|2.259693|3.638957|2.168727|1.877184|1.842009|15.110783|2.403382|3.935359|3.104018|30.237301|4.849294|0.115746|4.059487|7.773042|18.734183|7.456152|9.567716|8.126185|4.323283|6.237648|5.578362|4.780052|6.941543|3.123829|5.145732|25.917111|1.624111|1.487631|0.041116|1.513399|1.673539|1.343190|0.062184|0.076083|0.068352|0.067489|0.086326|0.092719|0.109255|0.117761|0.079716|0.081728|0.081803|0.146098|0.111371|0.144806|0.500000| |2.072252|2.212996|3.003767|1.916546|3.127064|1.864072|1.651105|1.635754|13.273396|2.047093|3.241043|2.488132|22.266640|3.552370|0.090949|3.111399|4.961489|9.714053|5.772436|9.354840|10.382441|4.894452|7.300857|5.604730|4.253548|6.057381|3.138224|8.193240|26.186496|1.467863|1.348025|0.037087|1.367263|1.488265|1.232819|0.051958|0.061090|0.056432|0.056611|0.069021|0.073847|0.087344|0.088036|0.083479|0.080591|0.080272|0.244799|0.155959|0.244799|0.306535|0.500000| |2.172566|2.387963|3.911503|3.382525|5.530411|4.429725|6.063057|8.921864|42.224786|4.324461|4.581321|2.890255|16.424256|2.307693|0.071057|2.248745|1.983818|3.232070|1.905128|1.685717|2.185597|1.685620|2.815045|2.583065|2.053130|4.110709|1.982647|1.436208|2.130714|17.493294|8.808590|0.174605|6.609370|5.295744|7.116676|0.063086|0.058903|0.054264|0.066467|0.061594|0.068962|0.060676|0.056462|0.050753|0.055325|0.060896|0.038048|0.038911|0.039379|0.044348|0.040455|0.500000| |2.208781|2.354549|3.867928|3.301835|5.345996|4.340240|5.751461|8.900407|45.408951|4.382850|4.662477|2.901780|16.550787|2.358366|0.071710|2.388351|2.002305|3.261803|1.907935|1.678127|2.165077|1.666849|2.773999|2.565525|2.057215|4.164801|1.967634|1.419367|2.122455|17.529327|8.811646|0.220708|5.524939|4.856594|6.726084|0.064774|0.060956|0.054754|0.064186|0.060354|0.074937|0.064668|0.060024|0.050067|0.055975|0.059583|0.037913|0.038378|0.038618|0.044342|0.040182|0.303725|0.500000| |2.350974|2.600624|4.122454|3.809871|6.827393|4.570655|6.621597|6.224204|28.922815|3.808500|4.117880|2.806243|15.876931|2.095752|0.062791|2.004444|1.827515|3.056260|1.722774|1.548838|1.991478|1.502324|2.508838|2.251001|1.792385|3.482430|1.678998|1.327223|2.000661|6.990756|8.868775|0.174562|17.497291|8.841464|6.794586|0.069811|0.061407|0.059281|0.075897|0.065498|0.060740|0.052837|0.051576|0.043422|0.046221|0.050787|0.035280|0.035728|0.036872|0.042040|0.038216|0.198204|0.140730|0.500000| |2.338829|2.488061|3.833239|3.547029|6.688266|4.014432|5.551894|4.944778|24.189468|3.299112|3.664040|2.559471|14.719436|1.921954|0.056396|1.875131|1.683361|2.851192|1.574332|1.424201|1.825959|1.366651|2.284762|2.032300|1.619538|3.126726|1.505731|1.225150|1.857843|5.507436|8.817456|0.210712|17.533145|8.851506|7.007373|0.071265|0.060898|0.059312|0.072737|0.061839|0.057055|0.049241|0.048995|0.039057|0.041753|0.044913|0.032827|0.032924|0.034003|0.039227|0.035592|0.138480|0.123452|0.303278|0.500000| |3.236999|3.400964|5.452689|5.623708|10.965097|6.325199|8.949506|6.111804|29.651518|4.539475|4.842026|3.446771|18.723411|2.351673|0.068199|2.308587|1.998990|3.397477|1.815760|1.618408|2.035765|1.506986|2.483875|2.256189|1.841864|3.580456|1.642613|1.353316|2.120045|5.267079|6.508073|0.196994|8.801886|17.522491|4.469420|0.103384|0.083109|0.078864|0.098430|0.080424|0.071954|0.059054|0.060413|0.042079|0.045697|0.048759|0.036406|0.035985|0.037518|0.045369|0.040214|0.120882|0.122145|0.173956|0.219786|0.500000| |3.230507|3.648250|5.839721|6.219787|12.664259|6.684804|8.922850|5.812479|29.101491|4.628676|4.964429|3.594878|19.377218|2.396357|0.070426|2.263544|2.056670|3.490717|1.877451|1.678876|2.115211|1.565073|2.580390|2.336728|1.900680|3.665527|1.696417|1.406740|2.197908|4.870566|5.484488|0.140977|8.802772|17.596280|4.059189|0.099268|0.080893|0.079706|0.110899|0.086995|0.069079|0.057907|0.058842|0.043563|0.046542|0.050818|0.037549|0.037401|0.039303|0.046919|0.041741|0.123188|0.108374|0.219490|0.206825|0.305780|0.500000| 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