Version2.1 2020-12-14T09:47:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 07-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@@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3nnc(o3)c4c[nH]c5c4cccc5 C14142111 RHF 6-31G(d) (6D,7F) CC(C)[C@@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3nnc(o3)c4c[nH]c5c4cccc5 C01[X(C24H24N4O4S1)] 165 C1 547 O=C(N[C@H](c1ccc2c(c1)OCCO2)C(C)C)CSc1nnc(o1)c1c[nH]c2c1cccc2 O=C(N[C@H](c1ccc2c(c1)OCCO2)C(C)C)CSc1nnc(o1)c1c[nH]c2c1cccc2 CC(C)[C@H](NC(=O)CSc1oc(nn1)c2c[nH]c3ccccc23)c4ccc5OCCOc5c4 InChIKey=RFUYFTMNCYEADW-QFIPXVFZSA-N InChI=1S/C24H24N4O4S/c1-14(2)22(15-7-8-19-20(11-15)31-10-9-30-19)26-21(29)13-33-24-28-27-23(32-24)17-12-25-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,25H,9-10,13H2,1-2H3,(H,26,29)/t22-/m0/s1 InChI=1/C24H24N4O4S/c1-14(2)22(15-7-8-19-20(11-15)31-10-9-30-19)26-21(29)13-33-24-28-27-23(32-24)17-12-25-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,25H,9-10,13H2,1-2H3,(H,26,29)/t22-/m0/s1/f/h26H CC(C)[C@@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3nnc(o3)c4c[nH]c5c4cccc5 C01[X(C24H24N4O4S1)] 165 C01 547 O=C(N[C@H](c1ccc2c(c1)OCCO2)C(C)C)CSc1nnc(o1)c1c[nH]c2c1cccc2 O=C(N[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C(C)C)CSc1nnc(o1)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 CC(C)[C@H](NC(=O)CSc1oc(nn1)C2=CN[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][C]5OCCO[C]5[CH]4 InChIKey=RFUYFTMNCYEADW-QFIPXVFZSA-N InChI=1S/C24H24N4O4S/c1-14(2)22(15-7-8-19-20(11-15)31-10-9-30-19)26-21(29)13-33-24-28-27-23(32-24)17-12-25-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,25H,9-10,13H2,1-2H3,(H,26,29)/t22-/m0/s1 InChI=1/C24H24N4O4S/c1-14(2)22(15-7-8-19-20(11-15)31-10-9-30-19)26-21(29)13-33-24-28-27-23(32-24)17-12-25-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,25H,9-10,13H2,1-2H3,(H,26,29)/t22-/m0/s1/f/h26H 3190.6724385584 -1837.5557036 1-A 31926.4712 122 425 547 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|2.568527|3.119840|3.343526|3.666620|0.104464|3.110743|2.777320|2.416928|2.309214|2.485362|2.888238|4.057227|1.973732|1.949203|3.598235|6.534963|6.998939|11.932334|10.502775|388.023441| |2.180065|2.601824|2.737228|2.952016|0.081140|2.633285|2.468527|2.203962|2.090103|2.183072|2.443704|3.579577|1.784428|1.800141|3.326729|5.117332|4.702776|7.575392|7.149392|77.523016|36.858105| |2.135604|2.558023|2.639214|2.876632|0.076855|2.622971|2.534011|2.275840|2.126742|2.174439|2.400683|3.531032|1.777143|1.822380|3.401082|5.014704|4.305474|6.618490|6.551847|49.392567|15.054726|53.358707| |1.850689|2.162286|2.232179|2.378936|0.064018|2.210569|2.160499|1.982579|1.869261|1.898140|2.055810|3.127026|1.598051|1.643911|3.043933|3.956082|3.285395|5.265431|4.444218|35.164853|8.979436|18.694178|53.358707| |1.766088|2.040064|2.131645|2.239296|0.061414|2.066833|1.988923|1.829221|1.747149|1.796188|1.949561|2.994954|1.529173|1.555914|2.852339|3.657022|3.102347|5.163900|4.047770|35.998237|9.066732|12.171578|20.439301|36.858105| |1.916399|2.228342|2.356705|2.477572|0.069025|2.241803|2.109585|1.916874|1.840390|1.922742|2.120683|3.207659|1.617256|1.625980|2.972862|4.089973|3.635802|6.183350|4.827553|51.334790|14.230046|11.961801|11.954726|14.111818|73.516695| |1.562721|1.772392|1.851888|1.919484|0.052960|1.790058|1.729485|1.610603|1.550455|1.591148|1.707670|2.683276|1.384301|1.406588|2.560827|3.043815|2.530343|4.307455|3.110138|26.939577|5.475809|7.288752|10.558323|13.176345|14.076267|36.858105| |1.488363|1.669901|1.755491|1.801743|0.050328|1.676472|1.605400|1.498399|1.455059|1.505060|1.615498|2.561638|1.322545|1.332393|2.409069|2.810480|2.347319|4.098904|2.789397|24.841178|4.554210|5.651117|7.032765|7.639285|11.730375|14.044068|36.858105| |1.347807|1.496623|1.566116|1.600214|0.044600|1.503452|1.450806|1.365965|1.329220|1.367428|1.454112|2.338413|1.218172|1.230204|2.219379|2.459641|2.014769|3.520464|2.340069|19.901920|3.476282|4.511195|5.548730|5.266136|8.031689|8.579022|14.025473|53.358707| |1.284001|1.415375|1.482831|1.507844|0.042221|1.418363|1.365622|1.289134|1.259745|1.299029|1.378765|2.232765|1.165914|1.173097|2.109092|2.294039|1.873652|3.306224|2.137709|18.122624|3.036899|3.901989|4.607912|4.213194|6.820629|6.005732|9.106625|26.114853|0.500000| |1.318515|1.466082|1.523466|1.562939|0.043144|1.479491|1.443761|1.365107|1.321749|1.347146|1.424111|2.294883|1.201549|1.223322|2.215369|2.406796|1.943528|3.345091|2.271222|18.590867|3.312333|4.537587|5.833083|5.171949|7.283124|8.377018|8.534710|18.832236|0.250137|36.858105| |1.431060|1.609288|1.668129|1.725511|0.047276|1.630382|1.596719|1.502546|1.444560|1.467211|1.556386|2.478877|1.292451|1.322504|2.409039|2.700064|2.186161|3.701331|2.627104|21.359136|4.060557|5.807632|8.271894|7.348110|8.962008|13.170218|8.455905|11.577424|0.165412|13.638455|36.858105| |1.404492|1.579274|1.622502|1.685646|0.045701|1.608197|1.596956|1.511324|1.444102|1.450378|1.527399|2.440087|1.280113|1.321854|2.419781|2.634157|2.090814|3.490422|2.506436|19.361089|3.621016|5.520227|7.824209|5.765996|7.305994|7.266283|5.238071|7.285756|0.118532|7.889100|13.621033|36.858105| |1.279368|1.423451|1.458172|1.507299|0.040901|1.448541|1.445265|1.379122|1.321990|1.322804|1.382353|2.236912|1.182999|1.223068|2.233275|2.319366|1.818567|3.057327|2.125797|16.188780|2.871340|4.282600|5.543794|4.094320|5.676109|5.015897|4.171836|6.325771|0.109385|6.947348|7.993132|13.856509|36.858105| |1.197377|1.321803|1.359024|1.395691|0.038151|1.339890|1.328982|1.270571|1.226011|1.233033|1.287511|2.099420|1.112300|1.143431|2.076423|2.126027|1.672299|2.848789|1.924275|14.889005|2.568032|3.690022|4.595627|3.569817|5.172270|4.555312|4.187388|7.021221|0.126225|8.061641|6.879864|7.869231|13.567992|36.858105| |1.211380|1.336418|1.382358|1.414810|0.038959|1.349828|1.326356|1.263208|1.224225|1.241026|1.302058|2.120139|1.118569|1.142122|2.066506|2.154645|1.714725|2.950983|1.970445|15.673948|2.696982|3.753696|4.651986|3.833462|5.631387|5.270648|5.297573|10.327975|0.184816|13.674552|7.796214|6.731626|7.865451|13.858161|36.858105| |17.554002|8.802897|7.003881|5.474854|0.141475|4.719117|4.307007|3.496958|3.146958|3.302166|3.954884|5.027833|2.497174|2.343648|4.691531|5.584109|3.418308|5.989429|2.774095|16.657719|2.023372|2.709044|2.373949|1.666909|3.193346|1.485854|1.417927|1.756970|0.034229|1.265061|1.368357|1.346116|1.231945|1.155243|1.167084|0.500000| |17.587465|8.715144|5.487974|6.796320|0.168455|7.008471|6.156612|4.857199|4.365423|4.656323|5.752320|6.680162|3.228475|2.984241|6.150994|6.210762|3.629865|6.247733|2.901958|17.024621|2.066258|2.781956|2.424379|1.692382|3.237455|1.502303|1.427729|1.767120|0.034358|1.275339|1.384005|1.365254|1.247774|1.166653|1.176155|0.301923|0.500000| |17.522835|8.774314|6.838627|6.836635|0.206066|5.628175|4.458249|3.613808|3.441127|3.907610|5.042164|6.007454|2.848337|2.569202|5.012637|6.276922|3.940260|7.295880|3.024903|18.361848|2.154838|2.828495|2.458625|1.743670|3.394938|1.549018|1.487760|1.831865|0.035742|1.307804|1.411979|1.375741|1.253589|1.179391|1.199594|0.301925|0.301474|0.500000| |8.906220|17.500798|8.924459|8.852053|0.174784|6.785114|6.654020|4.579701|3.719280|3.743485|4.653845|5.354134|2.609081|2.566777|5.310322|9.412207|4.839815|7.522008|3.861532|20.911771|2.544828|3.489572|2.960697|2.023744|3.866052|1.757801|1.641714|2.011210|0.038704|1.460242|1.610220|1.596502|1.441483|1.331104|1.336356|0.213032|0.212583|0.173491|0.500000| |6.802440|8.764591|17.546149|6.831758|0.206779|4.511224|3.711980|2.956318|2.735648|3.011084|3.824435|4.699386|2.252746|2.116578|4.076005|7.952464|5.504838|10.620765|4.019699|24.459361|2.729074|3.494216|2.968505|2.117863|4.225257|1.848898|1.773065|2.147562|0.041679|1.520438|1.653620|1.592387|1.431427|1.342997|1.375853|0.170176|0.138900|0.200783|0.173597|0.500000| |5.492178|8.732155|17.590034|6.752249|0.168097|4.492481|3.978035|3.087633|2.734064|2.882665|3.570521|4.405258|2.141807|2.080751|4.078237|9.804010|6.345384|10.257853|4.905382|27.305144|3.130990|4.119015|3.422050|2.381562|4.700115|2.039479|1.915720|2.307568|0.044316|1.651538|1.824713|1.773785|1.580687|1.464553|1.489192|0.142752|0.122329|0.139260|0.214094|0.301946|0.500000| |7.023975|8.812660|17.547709|5.467299|0.141697|4.031598|3.650991|2.916310|2.604728|2.732435|3.309514|4.221979|2.086022|2.001116|3.932107|6.565684|4.213730|7.331999|3.413191|20.427100|2.434521|3.224409|2.782897|1.956546|3.795866|1.722019|1.637950|2.006943|0.038915|1.438622|1.566370|1.529868|1.385409|1.295055|1.314208|0.214460|0.142743|0.171755|0.213144|0.301321|0.302224|0.500000| |5.178133|6.410361|4.445110|6.886760|0.139551|8.858489|17.707495|8.990444|5.663476|4.963178|5.653514|6.520004|3.207030|3.367092|7.559694|8.415466|4.321356|6.447632|3.740900|19.761953|2.509938|3.558216|3.028446|2.028037|3.794604|1.758228|1.621880|1.996143|0.038246|1.466503|1.628944|1.638820|1.481946|1.356494|1.348391|0.123331|0.160043|0.117308|0.225498|0.105082|0.120782|0.109871|0.500000| |3.527805|3.694097|2.884448|4.060665|0.096162|5.614673|8.880026|17.731163|8.994923|5.673684|4.968912|7.516186|4.066201|4.848482|13.203157|5.082183|3.024350|4.779881|2.773430|15.783771|2.073057|2.952277|2.603780|1.754878|3.227280|1.554059|1.440937|1.798853|0.034634|1.329631|1.463816|1.485102|1.362347|1.252095|1.237364|0.087616|0.114627|0.086662|0.113341|0.073140|0.077896|0.074288|0.215552|0.500000| |4.841964|4.857731|3.845287|6.981830|0.228045|8.872328|5.646732|4.968916|5.669671|9.014876|17.725420|13.295297|4.864726|4.075950|7.517167|7.134725|4.649828|8.481164|3.562570|21.239582|2.463485|3.224540|2.766627|1.955225|3.831223|1.717952|1.640755|2.004650|0.038927|1.430410|1.554838|1.511649|1.367200|1.280748|1.303882|0.105625|0.143816|0.144826|0.115586|0.110848|0.097825|0.090785|0.123672|0.107821|0.500000| |2.513449|2.406894|2.066801|2.770593|0.078291|3.404938|3.238030|3.738506|5.131348|5.939691|4.370792|16.891423|17.628709|8.829648|10.163514|3.398041|2.328539|4.110082|2.100864|13.423779|1.712160|2.308427|2.091754|1.480964|2.785190|1.349405|1.296247|1.629644|0.031928|1.178076|1.260948|1.245228|1.153916|1.089621|1.098357|0.062200|0.077700|0.071147|0.064209|0.057728|0.054606|0.053079|0.076256|0.092664|0.118128|0.500000| |2.930839|2.703834|2.255787|3.029865|0.083908|3.854180|3.764478|4.499673|6.412608|6.991960|4.887832|16.548885|17.545382|8.887311|12.793804|3.571627|2.368147|4.142987|2.101306|13.163084|1.673817|2.268991|2.046531|1.440458|2.704902|1.308440|1.252618|1.574794|0.030817|1.141438|1.224615|1.213966|1.125314|1.059941|1.065375|0.072349|0.094500|0.081730|0.072657|0.062231|0.058614|0.058420|0.087333|0.110431|0.124781|0.299823|0.500000| |2.478046|2.498456|2.120414|2.935245|0.079028|3.754882|3.873396|4.899252|7.009316|6.420028|4.505930|12.785841|8.886154|17.544777|16.546544|3.766900|2.530209|4.272873|2.355427|14.566963|1.903415|2.628273|2.370746|1.645906|3.053609|1.484823|1.402887|1.760011|0.034184|1.286905|1.394784|1.394229|1.286888|1.200780|1.199245|0.061321|0.076490|0.067499|0.068861|0.057757|0.057336|0.054083|0.090443|0.124687|0.110862|0.213136|0.173936|0.500000| |2.353417|2.294038|1.951355|2.572012|0.069126|3.223555|3.410644|4.366199|5.939193|5.128149|3.735734|10.161524|8.830887|17.628017|16.887871|3.230147|2.156717|3.674617|2.001416|12.509506|1.643146|2.270379|2.070271|1.442197|2.661842|1.314232|1.247520|1.577554|0.030772|1.155429|1.244009|1.247327|1.161324|1.088318|1.084621|0.059315|0.073773|0.063841|0.063761|0.052978|0.052191|0.050713|0.081713|0.117574|0.092826|0.208994|0.213197|0.299803|0.500000| |4.401331|6.459531|5.402132|9.003308|0.181662|7.231847|6.694766|4.731217|3.942862|4.038512|5.084378|5.755010|2.721237|2.763236|5.577016|26.047942|9.442184|10.873952|7.669865|31.847369|3.783184|5.299348|4.154261|2.745999|5.323946|2.272563|2.067256|2.471656|0.046802|1.798038|2.035978|2.013682|1.770040|1.607159|1.614402|0.104411|0.116871|0.110092|0.186374|0.130579|0.170280|0.119762|0.202102|0.114640|0.126338|0.067887|0.071512|0.078480|0.067112|0.500000| |2.911765|3.673614|3.562535|4.673736|0.121707|4.184058|3.841534|3.269044|3.022759|3.174138|3.700646|4.940033|2.373997|2.418533|4.584909|9.565701|8.863135|11.030571|17.607087|56.365231|6.741787|9.295709|6.285289|4.061343|8.238355|3.116875|2.754267|3.167887|0.058831|2.287278|2.667931|2.581534|2.185755|1.961720|1.992139|0.072030|0.077707|0.078315|0.100041|0.095628|0.112892|0.083633|0.106884|0.082540|0.100131|0.061652|0.060909|0.071588|0.059519|0.209323|0.500000| |3.055485|4.020440|4.237554|4.642470|0.118297|3.809046|3.558497|2.946387|2.651330|2.745013|3.226659|4.265314|2.083474|2.105031|4.044461|9.716742|8.846529|10.912460|17.616432|56.366285|6.800936|9.430624|6.343482|4.086912|8.278635|3.130885|2.762607|3.176621|0.058960|2.295043|2.679807|2.594439|2.195076|1.968620|1.998411|0.077400|0.078844|0.080961|0.111328|0.110197|0.147138|0.099241|0.104881|0.075736|0.087450|0.053974|0.054759|0.060759|0.052584|0.210431|0.303015|0.500000| |1.529778|1.713517|1.813156|1.854103|0.052322|1.712329|1.622031|1.508074|1.471150|1.535157|1.657780|2.621708|1.346833|1.346391|2.426882|2.882784|2.442325|4.343300|2.868335|26.656517|4.634545|5.410829|6.227995|6.578064|12.208444|8.679370|17.803778|12.235917|0.213224|5.875296|5.765159|4.078714|3.380441|3.408015|4.176769|0.040404|0.040600|0.042765|0.046382|0.051382|0.054834|0.046840|0.045307|0.040043|0.047166|0.036737|0.035438|0.039326|0.034937|0.058160|0.077525|0.077695|0.500000| |1.487069|1.685220|1.722808|1.803613|0.048487|1.723605|1.723316|1.627247|1.543411|1.541425|1.624438|2.574271|1.348376|1.400158|2.578761|2.848147|2.247365|3.693945|2.738414|20.572810|3.936053|6.381382|9.439857|6.064635|7.555351|6.456671|4.551816|5.908471|0.099020|5.619717|8.864658|17.749260|8.905542|5.602949|4.880600|0.039515|0.040208|0.040235|0.047622|0.046619|0.052606|0.044992|0.049380|0.044529|0.044369|0.036269|0.035473|0.041077|0.036613|0.061185|0.079240|0.079713|0.103045|0.500000| |1.251712|1.389820|1.415971|1.466155|0.039580|1.417917|1.426442|1.367555|1.307058|1.298907|1.350504|2.192928|1.165243|1.210983|2.217110|2.247364|1.741380|2.912406|2.022369|15.041268|2.624298|3.972025|4.987759|3.531217|5.025931|4.037095|3.407440|5.012295|0.089567|4.990965|5.665698|8.971412|17.720048|8.884497|5.630832|0.033548|0.034027|0.033939|0.039316|0.038419|0.042547|0.037493|0.040751|0.037749|0.036916|0.031526|0.030829|0.035363|0.032035|0.047935|0.058062|0.058313|0.079513|0.214691|0.500000| |1.125492|1.235209|1.266924|1.298482|0.035483|1.252051|1.245872|1.196616|1.156241|1.159822|1.205657|1.979613|1.053956|1.084480|1.967371|1.962111|1.531741|2.614828|1.741535|13.322054|2.246154|3.220182|3.890274|2.973944|4.442742|3.624948|3.422579|5.627682|0.106441|5.695817|4.955722|5.630071|8.877490|17.716077|8.982342|0.030245|0.030529|0.030785|0.034603|0.034757|0.037747|0.033677|0.035318|0.032860|0.033281|0.028716|0.027956|0.031579|0.028781|0.041200|0.049323|0.049482|0.080336|0.123759|0.215657|0.500000| |1.147610|1.258043|1.302610|1.327782|0.036707|1.267957|1.243241|1.186777|1.154619|1.172898|1.228466|2.012788|1.064444|1.083389|1.954014|2.005152|1.593232|2.763679|1.806334|14.386398|2.409180|3.302151|3.958997|3.261062|4.996847|4.301804|4.618777|9.122294|0.187881|8.824855|5.570712|4.877747|5.597944|8.897597|17.711590|0.030770|0.030955|0.031661|0.034853|0.036143|0.038782|0.034503|0.035023|0.032278|0.034272|0.029113|0.028211|0.031541|0.028645|0.041533|0.050526|0.050661|0.106675|0.106285|0.123739|0.214926|0.500000| 1835.645720 -10696.180513 4050.362912 -218.056546 -5028.228427 3190.672668 -1837.555759 2.001041 40C6B20000000002 44F8083B971C2A05 447936CD359FA5CA 422AE5E08165FFFD 401C000000000002 44C385FAE0FC03EA