Version2.4 2021-05-21T05:53:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC[C@H](CNC(=O)CSc1c(c(cc(n1)C)C)C(=O)[O-])c2ccc(cc2Cl)Cl C13446039 RHF 6-31G(d) (6D,7F) CCC[C@H](CNC(=O)CSc1c(c(cc(n1)C)C)C(=O)[O-])c2ccc(cc2Cl)Cl C01[X(C21H23Cl2N2O3S1)] 150 C1 493 CCC[C@@H](c1ccc(cc1Cl)Cl)CNC(=O)CSc1nc(C)cc(c1C(=O)[O-])C CCC[C@@H](c1ccc(cc1Cl)Cl)CNC(=O)CSc1nc(C)cc(c1C(=O)[O-])C CCC[C@H](CNC(=O)CSc1nc(C)cc(C)c1C([O-])=O)c2ccc(Cl)cc2Cl InChIKey=SRTMWWFRVLPMBY-CQSZACIVSA-M InChI=1S/C21H24Cl2N2O3S/c1-4-5-14(16-7-6-15(22)9-17(16)23)10-24-18(26)11-29-20-19(21(27)28)12(2)8-13(3)25-20/h6-9,14H,4-5,10-11H2,1-3H3,(H,24,26)(H,27,28)/p-1/t14-/m1/s1 InChI=1/C21H24Cl2N2O3S/c1-4-5-14(16-7-6-15(22)9-17(16)23)10-24-18(26)11-29-20-19(21(27)28)12(2)8-13(3)25-20/h6-9,14H,4-5,10-11H2,1-3H3,(H,24,26)(H,27,28)/p-1/t14-/m1/s1/fC21H23Cl2N2O3S/h24H/q-1 CCC[C@H](CNC(=O)CSc1c(c(cc(n1)C)C)C(=O)[O-])c2ccc(cc2Cl)Cl C01[X(C21H23Cl2N2O3S1)] 150 C01 493 CCC[C@@H](c1ccc(cc1Cl)Cl)CNC(=O)CSc1nc(C)cc(c1C(=O)[O-])C CCC[C@@H]([C]1[CH][CH][C]([CH][C]1Cl)Cl)CNC(=O)CS[C]1[N][C]([CH][C]([C]1[C]([O])[O])C)C CCC[C@H](CNC(=O)CS[C]1[N][C](C)[CH][C](C)[C]1[C]([O])[O])[C]2[CH][CH][C](Cl)[CH][C]2Cl InChIKey=OTLLDRCXCPTFES-CQSZACIVSA-N InChI=1S/C21H23Cl2N2O3S/c1-4-5-14(16-7-6-15(22)9-17(16)23)10-24-18(26)11-29-20-19(21(27)28)12(2)8-13(3)25-20/h6-9,14H,4-5,10-11H2,1-3H3,(H,24,26)/t14-/m1/s1 InChI=1/C21H23Cl2N2O3S/c1-4-5-14(16-7-6-15(22)9-17(16)23)10-24-18(26)11-29-20-19(21(27)28)12(2)8-13(3)25-20/h6-9,14H,4-5,10-11H2,1-3H3,(H,24,26)/t14-/m1/s1/f/h24H 3145.6914233085 -2458.6673651 1-A 21346.9082 119 374 493 |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| -104.77825 -104.76919 -91.83164 -20.43194 -20.32696 -20.32315 -15.49012 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1375.33 1403.16 1430.92 1449.74 1455.44 1484.71 1517.46 1580.93 1601.25 1601.71 1606.81 1630.22 1661.84 1673.95 1678.37 1682.46 1699.50 1727.58 1742.81 1754.01 1779.30 1794.51 1803.11 1819.28 1866.74 1889.72 1919.78 1965.66 1981.27 1993.02 1998.69 2022.42 2034.77 2076.86 2094.79 2141.65 2142.96 2168.50 2196.01 2208.35 2235.01 2238.61 2242.74 2252.60 2270.74 2301.55 2321.01 2331.52 2338.99 2344.84 2357.48 2359.14 2366.46 2376.49 2378.57 2392.61 2394.53 2470.62 2515.34 2521.80 2562.66 2583.44 2749.62 2806.39 4577.71 4588.05 4603.35 4606.65 4607.96 4609.88 4627.66 4664.44 4691.56 4693.85 4698.82 4709.59 4722.16 4743.26 4750.01 4757.50 4785.35 4817.92 4830.75 4875.28 4901.04 4917.78 5556.20 0.437511 0.466042 0.466987 0.372255 -2458.229854 -2458.201323 -2458.200378 -2458.295110 3.177327D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CCC[C@H](CNC(=O)CSc1c(c(cc(n1)C)C)C(=O)[O-])c2ccc(cc2Cl)Cl C13446039 RHF 6-31G(d) (6D,10F) C1 453.080645 |X|Y|Z| 132.596258 33.966097 51.101381 61.282506 18 6 7 16 15 2 1 |36.858105| |12.452195|36.858105| |7.509296|12.441087|36.858105| |4.852969|7.384127|12.362570|36.858105| |4.639011|6.974761|8.965772|17.596373|0.500000| |3.743823|4.827768|7.407031|12.336910|0.248568|36.858105| |3.635743|4.366836|6.333776|7.701504|0.198258|13.178517|53.358707| |3.258381|3.637626|4.997098|5.261606|0.133234|7.731263|19.098470|36.858105| |2.960098|3.264113|4.401174|4.620340|0.112644|6.766611|11.531203|15.838230|73.516695| |3.075957|3.254814|4.118533|4.057527|0.109678|5.023677|10.688481|12.519344|14.145473|36.858105| |3.895609|3.888119|4.742289|4.147488|0.114221|4.455518|8.447820|7.022383|9.286911|10.432467|388.023441| |3.095827|3.014567|3.371060|3.086122|0.088051|3.251283|5.725255|4.611042|6.677207|6.834788|75.713029|36.858105| |3.122886|2.941280|3.107738|2.800678|0.081130|2.815449|4.684540|3.563704|5.349267|4.626786|48.845983|13.563578|36.858105| |2.569698|2.436852|2.538000|2.347734|0.068102|2.375403|3.854285|2.941544|4.549954|3.719697|33.520988|8.023619|13.666246|36.858105| |2.246654|2.174438|2.308526|2.186840|0.063015|2.273326|3.708541|2.902125|4.543270|3.742945|30.303635|7.100791|7.935242|13.645286|36.858105| |2.262006|2.228200|2.436940|2.337736|0.066781|2.505968|4.201338|3.411526|5.299581|4.677998|34.833672|8.374231|6.915797|7.936354|13.851603|36.858105| |2.588279|2.569306|2.893779|2.754084|0.078112|3.005089|5.270384|4.432354|6.609647|6.835188|51.384425|14.460559|7.901863|6.873380|8.075790|14.371110|53.358707| |1.952455|1.946145|2.135482|2.092295|0.059371|2.280549|3.751698|3.081140|4.954266|4.041641|26.990819|5.248681|4.470423|5.010276|7.542397|12.632418|10.778785|36.858105| |2.395677|2.240608|2.259438|2.087850|0.060783|2.067879|3.243874|2.423990|3.825596|2.901488|25.418361|5.012908|7.452463|12.602934|7.637891|5.057451|6.056588|3.796080|36.858105| |3.865592|3.463281|3.475268|2.994849|0.087267|2.856717|4.577234|3.326593|5.037947|3.963846|43.548591|7.409025|12.330263|7.384477|4.955361|4.432493|6.806385|3.282803|6.234867|36.858105| |3.534921|3.176270|3.058400|2.694661|0.079712|2.530020|3.935028|2.803880|4.320786|3.228101|31.765859|5.297708|8.081033|6.604950|4.474775|3.819548|5.482132|2.940056|6.900583|15.532595|73.516695| |4.875218|4.147822|4.193594|3.397783|0.096574|3.186172|5.067445|3.686527|5.585221|4.259510|51.099321|6.727772|8.143727|5.309814|4.041131|3.883267|6.265501|2.993738|4.528349|15.448287|15.212463|73.516695| |4.143780|6.041657|7.446095|12.495179|0.249229|7.636789|6.847573|3.912144|6.611491|3.123800|22.257842|2.476111|2.294550|1.980229|1.861335|1.971411|3.077821|1.799789|1.798891|2.449728|4.021155|4.854844|36.858105| |3.842446|5.097782|6.175731|7.540534|0.155962|6.092371|5.778750|3.592282|6.436958|2.867954|20.263177|2.266883|2.098370|1.825463|1.726684|1.831469|2.845169|1.687583|1.664484|2.228435|3.648792|4.446801|13.640456|36.858105| |3.180988|3.963151|4.335791|4.989894|0.116084|4.347133|4.477939|2.888474|5.247566|2.387986|16.798297|1.947351|1.824210|1.614317|1.535362|1.618250|2.473268|1.507505|1.490010|1.930330|3.207480|3.793990|7.814083|13.808609|36.858105| |2.874796|3.580910|3.717206|4.401540|0.110274|3.796971|4.032071|2.572783|4.584640|2.174901|15.315306|1.816524|1.718745|1.535122|1.461010|1.530416|2.315633|1.430198|1.428400|1.819113|3.064367|3.520241|6.792775|8.010738|13.780860|36.858105| |2.979631|3.843846|3.921290|4.939300|0.131282|4.073972|4.322941|2.669182|4.625715|2.268979|16.038149|1.909797|1.813236|1.616919|1.533701|1.602677|2.425130|1.490968|1.504686|1.924407|3.260447|3.693930|7.820977|6.926840|7.948008|13.843583|36.858105| |3.507683|4.857513|5.143414|7.389763|0.199957|5.420389|5.469823|3.203190|5.396725|2.673758|19.004377|2.211027|2.083635|1.830516|1.725619|1.810722|2.775975|1.666042|1.685805|2.221162|3.728779|4.293422|13.702443|8.059467|6.911700|7.994867|13.725805|36.858105| |3.248384|4.354556|4.382600|5.999383|0.204451|4.680609|5.260915|3.039137|4.939839|2.642683|18.918726|2.270702|2.166769|1.916974|1.802332|1.876460|2.850669|1.720746|1.774683|2.307347|3.941428|4.344174|6.934034|4.752597|4.229472|4.812399|7.144569|10.884280|448.794386| |2.344606|2.759603|2.794076|3.136514|0.081189|2.841957|3.188380|2.101418|3.781478|1.822075|12.809322|1.557777|1.485985|1.346455|1.288505|1.342923|2.005146|1.266921|1.265276|1.564798|2.661494|2.995633|4.186727|4.773878|7.020098|10.912784|7.049611|4.772680|28.584727|448.794386| |17.558809|8.766584|6.790366|4.542158|0.124173|3.689252|5.175737|3.465446|5.463297|3.407702|33.042744|3.662639|3.767425|2.997951|2.558279|2.555958|4.020941|2.158237|2.767601|4.937255|7.759088|11.963862|3.695652|3.381282|2.809500|2.560817|2.675373|3.159408|24.366860|16.973886|0.500000| |17.512449|8.774561|6.825872|4.457974|0.112725|3.596834|4.693601|3.197516|5.320850|2.984189|26.268860|2.918748|2.896148|2.408843|2.135216|2.166883|3.373582|1.889446|2.239473|3.472014|5.579050|7.790301|3.948996|3.903588|3.253020|2.856169|2.860777|3.281362|23.505419|18.876415|0.300871|0.500000| |17.530960|8.788132|5.471834|4.023811|0.110487|3.165154|4.173496|2.766045|4.511020|2.650055|23.324981|2.753279|2.849571|2.403926|2.097088|2.080283|3.172873|1.806756|2.300137|3.551122|6.043035|7.594248|3.637832|3.390084|2.928322|2.719503|2.830280|3.243176|24.669178|18.219380|0.301045|0.301648|0.500000| |8.880625|17.513717|8.868963|6.940215|0.215954|4.593552|5.842615|3.488340|5.442339|3.197736|27.184830|3.064954|3.041336|2.527371|2.239198|2.274517|3.543612|1.977249|2.338813|3.616873|6.042434|7.426451|5.591689|4.423065|3.564535|3.385699|3.809264|4.915205|39.441210|21.197711|0.212317|0.173154|0.212491|0.500000| |8.817162|17.502333|8.801627|6.609053|0.168309|4.390159|5.143607|3.194806|5.265104|2.824971|22.895282|2.578746|2.518145|2.139384|1.934818|1.981943|3.066020|1.759822|1.991059|2.900212|4.824375|5.994869|6.593240|5.806381|4.624020|4.182229|4.430015|5.440441|36.319211|25.351498|0.172540|0.209083|0.213424|0.303564|0.500000| |6.771686|8.827992|17.513063|8.765344|0.174344|6.653371|7.548409|4.810708|8.084938|3.892899|30.853146|3.113311|2.851027|2.359688|2.170600|2.302614|3.704574|2.042748|2.106971|3.136670|4.901083|6.752023|6.788639|6.790230|4.678572|3.774571|3.753320|4.634388|30.075951|22.953506|0.165155|0.201209|0.139532|0.173671|0.212814|0.500000| |7.123650|8.947660|17.613192|8.894181|0.214132|7.015635|10.020129|5.928263|8.662754|5.079786|45.870993|4.162117|3.748790|2.948182|2.650136|2.818138|4.686269|2.413749|2.561602|4.207372|6.305958|9.387168|5.492177|4.702676|3.528685|3.100774|3.276710|4.162347|30.783175|19.469260|0.211526|0.176846|0.143384|0.210643|0.174349|0.305553|0.500000| |3.176568|4.030521|5.449091|8.832717|0.214376|17.527294|12.412007|6.150281|10.082752|4.313526|26.422179|2.893313|2.534525|2.188968|2.121294|2.335658|3.733472|2.166133|1.923357|2.542095|4.081897|4.906937|7.195491|5.664200|4.318786|3.946008|4.350833|5.748503|40.908376|23.764366|0.086530|0.084516|0.077121|0.110422|0.105898|0.138285|0.142155|0.500000| |3.585559|4.422929|6.711952|8.734730|0.174119|17.630052|12.653687|7.560873|14.088695|4.774235|29.658900|3.048161|2.633610|2.238467|2.156929|2.385584|3.879826|2.194520|1.954281|2.661362|4.176856|5.331693|6.828104|6.549247|4.621770|3.811277|3.845629|4.783518|31.382129|23.141161|0.097056|0.099859|0.084050|0.111562|0.114925|0.195706|0.173723|0.303346|0.500000| |3.858368|4.636353|6.364641|7.350265|0.218642|9.074890|26.042351|9.476064|10.917135|7.647814|49.917958|4.757740|3.918141|3.152715|2.975578|3.331626|5.728490|2.892433|2.632602|3.861751|5.870312|7.509573|4.715679|3.852243|3.041480|2.806019|3.073328|3.923255|32.222504|17.951901|0.115247|0.098080|0.090628|0.132989|0.107852|0.143972|0.219371|0.198198|0.182635|0.500000| |2.795156|2.991697|3.654464|3.762397|0.106005|4.603183|9.568444|8.877331|10.985734|17.600950|55.906535|6.681238|4.599504|3.832515|3.975318|5.106015|9.989111|4.485542|2.968699|3.814819|5.674330|6.909680|2.945485|2.656952|2.245292|2.085399|2.205789|2.596021|21.275206|14.118690|0.085545|0.074136|0.068234|0.083984|0.072815|0.093872|0.121301|0.116148|0.116768|0.205578|0.500000| |2.756841|2.848416|3.513532|3.419658|0.091083|4.169799|7.828866|8.985881|13.527584|17.679904|55.383224|6.109359|4.227865|3.544572|3.695365|4.753199|9.229630|4.305741|2.777238|3.560122|5.212544|6.753644|2.756589|2.608163|2.212355|2.008603|2.064660|2.380166|18.655108|13.721596|0.084114|0.075887|0.066749|0.076798|0.070005|0.095791|0.116044|0.102144|0.116033|0.149879|0.301812|0.500000| |2.009638|1.946364|2.045308|1.952926|0.056257|2.023744|3.235098|2.514099|4.009393|3.128529|24.433081|5.069306|5.637003|8.873838|17.709954|8.954262|7.800435|6.955209|7.118314|4.034718|6.837348|5.974256|1.689427|1.574980|1.414411|1.352993|1.418132|1.581120|13.283390|9.663635|0.062743|0.053262|0.052703|0.055708|0.048666|0.053727|0.064113|0.053029|0.053573|0.071331|0.092374|0.086804|0.500000| |1.919714|1.946501|2.151844|2.152025|0.061409|2.378302|3.939705|3.219159|5.147175|4.187987|26.285183|4.812878|4.025919|4.315981|5.896103|8.890381|9.572081|17.547284|3.363435|3.056577|4.905686|5.005459|1.850817|1.724744|1.540580|1.467417|1.536992|1.721138|14.372980|10.418365|0.058471|0.051410|0.049295|0.055215|0.049034|0.056884|0.067199|0.063536|0.063080|0.084275|0.136295|0.121783|0.151699|0.500000| |1.916656|1.903297|2.105483|2.052755|0.057441|2.258408|3.692881|3.115895|5.133489|4.068684|26.418730|4.829045|4.023042|4.304370|5.883449|8.892661|9.620579|17.553270|3.351169|3.051595|4.807579|5.099562|1.774529|1.683120|1.505181|1.418587|1.466619|1.631595|13.338098|10.109220|0.058571|0.052127|0.049082|0.053080|0.047997|0.056709|0.065921|0.059362|0.061319|0.077426|0.120425|0.127352|0.151329|0.302658|0.500000| |1.800818|1.785666|1.928949|1.889199|0.053777|2.030538|3.266965|2.627019|4.276104|3.298468|22.736263|4.302588|3.970120|4.717145|7.197479|8.827165|7.804924|17.564441|3.808722|3.008154|4.935632|4.820781|1.645974|1.547235|1.394040|1.329919|1.386112|1.537631|12.799491|9.530315|0.055059|0.048395|0.046778|0.050552|0.045147|0.051320|0.059890|0.053933|0.054330|0.070008|0.100158|0.096179|0.219573|0.300458|0.300314|0.500000| |2.420751|2.285923|2.273159|2.118681|0.062545|2.073713|3.231483|2.361870|3.707284|2.776059|24.117140|4.526352|6.486829|8.886640|6.061999|4.384861|5.428301|3.404921|17.623514|6.036776|13.396355|7.728437|1.828470|1.675699|1.502312|1.451180|1.540942|1.730147|14.840826|10.312461|0.077371|0.061956|0.065204|0.067406|0.056445|0.058195|0.071092|0.053892|0.053884|0.073671|0.079890|0.072493|0.159312|0.086980|0.083037|0.094666|0.500000| |2.111872|1.990836|2.016470|1.885340|0.054628|1.884892|2.934981|2.211371|3.537167|2.630171|21.994154|4.225786|5.560817|8.898899|7.453564|4.849739|5.487654|3.857937|17.528475|4.633478|8.823993|6.475157|1.644233|1.531523|1.381584|1.327557|1.393760|1.548859|13.063367|9.512812|0.066584|0.055422|0.056545|0.057424|0.049739|0.052718|0.062741|0.049132|0.049793|0.065294|0.075241|0.071195|0.231668|0.093607|0.094221|0.112814|0.299048|0.500000| |2.509872|2.289871|2.278801|2.067547|0.059715|2.024193|3.136085|2.343138|3.729767|2.758888|24.738200|4.601459|6.775534|8.841460|5.805345|4.269119|5.391592|3.301007|17.640168|6.608246|13.452852|8.657548|1.789491|1.667243|1.494132|1.427291|1.495858|1.670598|13.979122|10.163750|0.081178|0.065453|0.067397|0.065844|0.056511|0.059423|0.071597|0.051957|0.053524|0.070200|0.076544|0.073702|0.149747|0.081563|0.083911|0.091089|0.306365|0.299113|0.500000| |4.020397|5.083099|6.642377|7.066397|0.141956|6.260568|6.078534|3.932536|7.257412|3.085046|21.800582|2.386186|2.186265|1.888995|1.788152|1.907653|2.989018|1.754394|1.710314|2.314349|3.737842|4.687990|8.933034|17.742889|9.017034|5.696456|4.982059|5.700924|31.368257|31.687148|0.098933|0.118303|0.095884|0.117519|0.153199|0.235146|0.142123|0.150052|0.209917|0.109670|0.077444|0.078673|0.045129|0.049538|0.048986|0.044479|0.047415|0.043684|0.047770|0.500000| 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