Version2.1 2020-12-27T11:48:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)CN(c3nccs3)S(=O)(=O)c4ccccc4 C24173857 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)CN(c3nccs3)S(=O)(=O)c4ccccc4 C01[X(C25H23N3O3S2)] 162 C1 549 O=C(CN(S(=O)(=O)c1ccccc1)c1nccs1)N[C@H](c1ccccc1)Cc1ccccc1 O=C(CN(S(=O)(=O)c1ccccc1)c1nccs1)N[C@H](c1ccccc1)Cc1ccccc1 O=C(CN(c1sccn1)[S](=O)(=O)c2ccccc2)N[C@@H](Cc3ccccc3)c4ccccc4 InChIKey=UUCCCVJGASBKHI-QHCPKHFHSA-N InChI=1S/C25H23N3O3S2/c29-24(27-23(21-12-6-2-7-13-21)18-20-10-4-1-5-11-20)19-28(25-26-16-17-32-25)33(30,31)22-14-8-3-9-15-22/h1-17,23H,18-19H2,(H,27,29)/t23-/m0/s1 InChI=1/C25H23N3O3S2/c29-24(27-23(21-12-6-2-7-13-21)18-20-10-4-1-5-11-20)19-28(25-26-16-17-32-25)33(30,31)22-14-8-3-9-15-22/h1-17,23H,18-19H2,(H,27,29)/t23-/m0/s1/f/h27H c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)CN(c3nccs3)S(=O)(=O)c4ccccc4 C01[X(C25H23N3O3S2)] 162 C01 549 O=C(CN(S(=O)(=O)c1ccccc1)c1nccs1)N[C@H](c1ccccc1)Cc1ccccc1 O=C(CN([S@@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1SC=[CH][N]=1)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1 [O][S](=O)([C]1[CH][CH][CH][CH][CH]1)N(CC(=O)N[C@@H](C[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)c4sccn4 InChIKey=UUCCCVJGASBKHI-QHCPKHFHSA-N InChI=1S/C25H23N3O3S2/c29-24(27-23(21-12-6-2-7-13-21)18-20-10-4-1-5-11-20)19-28(25-26-16-17-32-25)33(30,31)22-14-8-3-9-15-22/h1-17,23H,18-19H2,(H,27,29)/t23-/m0/s1 InChI=1/C25H23N3O3S2/c29-24(27-23(21-12-6-2-7-13-21)18-20-10-4-1-5-11-20)19-28(25-26-16-17-32-25)33(30,31)22-14-8-3-9-15-22/h1-17,23H,18-19H2,(H,27,29)/t23-/m0/s1/f/h27H 3740.5322731642 -2142.9894541 1-A 16873.5057 125 424 549 |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| -92.21931 -91.98384 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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 12333.6113 22676.2816 26390.7397 0.99993 -0.01012 -0.00671 0.01014 0.99995 0.00209 0.00669 -0.00215 0.99998 1 0.00702 0.00382 0.00328 0.14633 0.07959 0.06839 7.85 12.45 21.49 33.58 42.60 46.15 60.42 65.74 78.08 87.36 108.27 119.26 154.50 193.13 211.84 240.80 280.29 303.39 354.82 367.47 373.24 374.33 426.15 464.04 496.19 519.98 544.11 548.99 560.90 596.57 624.63 650.72 653.31 654.60 658.21 732.24 758.71 768.00 831.60 858.69 870.13 891.00 898.64 940.19 967.86 977.59 980.31 989.87 1005.46 1012.52 1038.21 1086.57 1118.57 1122.17 1152.84 1174.26 1179.02 1191.91 1213.11 1220.96 1225.64 1247.53 1341.12 1364.64 1372.10 1373.06 1374.33 1379.65 1403.81 1474.32 1490.68 1493.92 1506.25 1539.78 1566.81 1567.88 1570.14 1579.39 1582.01 1602.77 1610.13 1614.16 1618.31 1620.40 1626.17 1627.70 1634.22 1639.27 1692.00 1705.77 1706.51 1709.72 1713.58 1724.14 1745.26 1756.94 1767.06 1780.60 1824.69 1866.07 1875.47 1876.82 1878.07 1883.92 1898.61 1909.35 1932.53 1937.31 1950.86 1995.09 2019.89 2056.58 2113.69 2118.17 2124.70 2126.25 2129.58 2144.99 2175.83 2203.97 2260.99 2318.66 2324.39 2330.64 2333.01 2353.31 2387.40 2405.39 2406.35 2410.58 2470.21 2509.01 2567.39 2568.17 2571.14 2581.46 2607.25 2608.28 2818.99 4622.06 4684.76 4721.93 4729.33 4809.85 4810.75 4819.89 4824.70 4827.04 4839.50 4844.42 4845.85 4855.07 4867.16 4869.49 4875.05 4882.00 4883.95 4926.51 4936.66 4971.07 4977.57 5601.63 0.472116 0.499402 0.500346 0.406094 -2142.517338 -2142.490053 -2142.489108 -2142.583360 3.161228D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)CN(c3nccs3)S(=O)(=O)c4ccccc4 C24173857 RHF 6-31G(d) (6D,10F) C1 477.118085 |X|Y|Z| 66.942713 49.957031 99.480948 69.291498 30 6 7 16 25 3 2 |36.858105| |13.775687|36.858105| |7.935465|13.727918|36.858105| |6.811066|7.883341|13.721076|36.858105| 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|2.127991|2.132482|2.254892|2.396167|2.387324|2.244544|2.450197|2.970605|0.086362|2.793645|2.536226|2.306972|2.274644|2.456588|2.738849|4.701054|4.566910|9.299894|4.985414|9.308740|5.559826|5.821122|3.589158|3.688927|35.531433|76.608045|13.127565|12.978275|36.858105| |1.844600|1.854737|1.953024|2.056074|2.040238|1.929737|2.117049|2.510477|0.072041|2.436147|2.251545|2.104975|2.105757|2.256273|2.439293|3.867966|3.541209|6.997035|3.822986|6.936296|4.777443|5.133704|3.400815|3.701698|36.064609|49.768191|11.834455|9.006571|13.730628|36.858105| |1.702127|1.697880|1.787334|1.899676|1.903705|1.797477|1.969355|2.323196|0.067390|2.298831|2.183085|2.071687|2.059907|2.158322|2.284869|3.453661|3.068103|6.204154|3.135761|5.262881|3.741116|4.315937|2.952423|3.177787|28.086095|33.773472|7.984692|6.909110|7.971266|13.757591|36.858105| |1.758871|1.735277|1.830983|1.979023|2.012149|1.888143|2.057794|2.449093|0.072655|2.426313|2.350224|2.219161|2.161515|2.222470|2.353956|3.552166|3.147715|6.635717|3.062708|4.875501|3.382369|4.052088|2.732263|2.824714|23.675476|29.987226|6.625456|6.578206|6.926763|7.946289|13.757486|36.858105| |1.998817|1.955838|2.071723|2.274861|2.340771|2.178751|2.357075|2.865717|0.087251|2.773540|2.674085|2.454672|2.340966|2.409045|2.615283|4.158830|3.796474|8.468713|3.567990|5.514386|3.624967|4.360515|2.824224|2.816709|23.507785|33.716810|6.830434|7.733451|7.984614|6.854249|7.916215|13.734039|36.858105| |2.243888|2.209330|2.345292|2.562256|2.613771|2.430946|2.626667|3.246239|0.098321|3.028518|2.806440|2.512945|2.410344|2.548645|2.856234|4.954998|4.834876|10.946588|4.700921|7.536912|4.535813|5.204948|3.205708|3.157868|27.564860|49.483363|8.786795|11.110244|13.719814|7.869024|6.840871|7.936145|13.782708|36.858105| |17.718341|8.911795|5.641144|4.919843|5.641730|8.898580|3.536284|3.082149|0.087359|2.490334|2.289426|1.971205|1.839688|1.937746|2.237861|4.277911|2.883974|4.706128|2.831918|3.210448|2.088057|2.857190|1.840215|1.688977|12.609188|15.831248|3.527915|4.533861|1.999270|1.747815|1.616458|1.664949|1.877698|2.095135|0.500000| |8.918422|17.711904|8.916915|5.626425|4.962193|5.652550|4.084980|3.386278|0.089059|2.738475|2.413386|2.087276|2.000487|2.172426|2.547995|4.903552|3.128687|4.836542|3.154248|3.485853|2.318471|3.258456|2.097358|1.889991|13.816563|16.328752|3.693681|4.519597|2.005250|1.762736|1.609545|1.629247|1.814783|2.044929|0.214618|0.500000| |5.651012|8.932188|17.687478|8.913290|5.657949|4.963698|6.987467|5.041389|0.119370|3.922738|3.240000|2.725701|2.633649|2.960619|3.657250|7.215180|4.025597|5.932132|3.793529|4.031337|2.760001|4.097296|2.601205|2.246545|15.851277|17.677022|3.943699|4.689147|2.191682|1.917266|1.749111|1.774304|1.984244|2.242260|0.124222|0.216103|0.500000| |5.648257|4.960989|5.659244|8.897672|17.696007|8.948759|6.991474|6.103773|0.207276|4.410554|4.229225|3.261958|2.793198|2.842506|3.417000|6.656677|4.198576|7.321079|3.404597|3.783300|2.482201|3.512572|2.219313|1.975124|14.426780|17.907282|3.800624|4.921328|2.425528|2.073912|1.960316|2.104922|2.472792|2.718216|0.124235|0.107653|0.124150|0.500000| |8.907440|5.655331|4.965643|5.627833|8.934820|17.713745|4.088943|3.660580|0.112439|2.890902|2.750271|2.301772|2.068575|2.125197|2.463399|4.718009|3.208042|5.505910|2.919594|3.321338|2.146296|2.940486|1.881348|1.719713|12.841780|16.505825|3.574555|4.724661|2.179243|1.881848|1.769273|1.873663|2.165489|2.386065|0.214530|0.124168|0.107701|0.216451|0.500000| |3.974966|4.279304|5.833768|8.891130|6.843968|4.639564|17.564428|8.909560|0.213572|7.130935|6.469309|4.664537|3.949892|4.086726|5.142580|7.715423|4.213596|6.970815|3.326745|3.724946|2.600531|3.924220|2.528953|2.169935|15.028484|16.621902|3.617090|4.300699|2.245422|1.966167|1.858381|1.959824|2.233382|2.431059|0.090492|0.098969|0.150074|0.196767|0.109521|0.500000| |3.974850|4.767826|7.293170|8.888654|5.588974|4.183765|17.529567|8.847543|0.174103|6.951261|5.211029|4.081326|3.853015|4.417105|5.967967|9.553309|4.696046|7.095939|3.844156|4.168194|2.956346|4.612923|2.937554|2.453104|16.715307|17.817448|3.913886|4.551517|2.317376|2.029185|1.880208|1.937831|2.182035|2.427267|0.090486|0.113542|0.223972|0.140721|0.096229|0.305103|0.500000| |2.754060|2.785717|3.330547|4.300295|4.178376|3.231458|5.783078|7.069918|0.218236|8.908022|17.687816|8.941782|5.651209|4.967007|5.658424|6.425269|4.136252|7.920404|3.114456|3.740761|2.664736|3.990401|2.618527|2.271554|15.663347|17.061585|3.676880|4.274768|2.479722|2.189217|2.137399|2.333658|2.689904|2.799690|0.066749|0.067782|0.087954|0.137164|0.084102|0.189586|0.134153|0.500000| |2.062093|2.115349|2.452680|2.886072|2.750475|2.299349|3.635449|4.099659|0.113229|5.628715|8.928479|17.711808|8.907177|5.654209|4.958042|4.461404|3.019886|5.713998|2.455556|3.121453|2.336872|3.541006|2.476633|2.176261|14.437790|14.403542|3.215548|3.496928|2.131753|1.964933|1.961194|2.119002|2.327878|2.336412|0.051505|0.053447|0.067531|0.084380|0.060745|0.112969|0.095937|0.216205|0.500000| |1.842696|1.942382|2.253308|2.520278|2.309374|1.979014|3.144182|3.533701|0.091002|4.924949|5.644518|8.902541|17.714779|8.906923|5.636846|4.210914|2.871593|5.228145|2.430778|3.171937|2.499950|3.935946|2.917607|2.520330|15.778012|14.297031|3.270649|3.370159|2.086479|1.965702|1.943050|2.031218|2.161474|2.193783|0.046383|0.050195|0.064381|0.067525|0.051661|0.091230|0.089272|0.124230|0.214417|0.500000| |2.004353|2.178975|2.578018|2.797529|2.449612|2.100692|3.532976|4.068241|0.097428|5.636739|4.968543|5.655562|8.921078|17.708125|8.926404|5.265634|3.520041|6.025817|3.032055|3.940826|3.265573|5.584691|4.289711|3.410963|20.000038|16.777788|3.861305|3.870422|2.352822|2.197857|2.096744|2.123558|2.259003|2.387316|0.050137|0.056846|0.076253|0.069121|0.053717|0.095122|0.106352|0.107751|0.124185|0.214768|0.500000| |2.618511|2.932141|3.659346|4.015206|3.298316|2.737706|5.378379|6.900138|0.143795|8.915854|5.659702|4.960367|5.648697|8.937650|17.736805|9.969624|5.832161|8.841201|4.668074|5.497886|4.417892|8.157260|5.199568|3.825385|23.759349|21.517346|4.757454|5.025741|2.854649|2.531448|2.320839|2.344159|2.590173|2.894410|0.063805|0.075057|0.110153|0.090471|0.067864|0.128767|0.167397|0.124223|0.107645|0.124216|0.216198|0.500000| |3.871478|4.566529|6.147261|6.522673|4.857206|3.958823|7.446932|9.012204|0.183713|6.201332|4.337668|3.479976|3.427097|4.152628|5.912545|26.098096|9.428347|10.885821|7.578199|6.818439|4.585787|7.259615|4.050363|3.263456|23.118514|25.963093|5.466856|6.580183|3.145073|2.639451|2.341791|2.366099|2.707454|3.202988|0.090219|0.112097|0.180872|0.121917|0.092754|0.147037|0.212514|0.110798|0.081975|0.080401|0.104188|0.200463|0.500000| |3.174231|3.564704|4.059504|3.984095|3.456029|3.136027|4.041274|4.787655|0.119209|3.994030|3.137030|2.703876|2.738634|3.255122|4.107613|10.248134|8.793553|10.453396|17.639931|12.585739|7.401338|10.119749|4.986029|4.150361|32.526239|38.934894|8.078822|9.385021|4.021775|3.290936|2.746434|2.653385|2.992966|3.742402|0.078680|0.093592|0.116863|0.088982|0.077324|0.092069|0.113096|0.081563|0.065821|0.066989|0.086704|0.138080|0.239985|0.500000| |3.495851|3.671959|3.942321|4.011803|3.783091|3.543844|3.798925|4.527302|0.124690|3.609352|2.982212|2.534207|2.470858|2.793713|3.432409|8.870907|9.016932|12.070741|17.671363|12.555895|5.779924|6.918975|3.737336|3.359047|28.216659|50.131042|8.975078|15.253662|4.836878|3.665524|3.020064|2.975345|3.506015|4.658370|0.087473|0.094026|0.104838|0.098286|0.089191|0.088496|0.099244|0.080926|0.063015|0.060802|0.072877|0.106024|0.175838|0.302013|0.500000| |1.959543|2.145184|2.447488|2.508357|2.221348|1.988559|2.865064|3.356058|0.082824|3.700850|3.078066|3.021262|3.519880|4.570593|4.767230|5.279598|4.001204|6.490295|4.038299|5.889644|6.003279|12.287760|17.776976|8.889454|37.936703|23.141723|5.602268|4.935950|3.048398|2.899151|2.597228|2.454426|2.540442|2.818784|0.049817|0.057405|0.072828|0.060756|0.050916|0.072107|0.084752|0.074389|0.072594|0.090090|0.145291|0.161773|0.109795|0.121123|0.091518|0.500000| |1.652967|1.767230|1.933631|1.962359|1.807083|1.669437|2.132654|2.441751|0.063592|2.571727|2.277131|2.251543|2.502910|2.916378|2.970496|3.786487|3.043935|5.202136|3.285613|5.357688|5.484260|7.784964|8.774283|17.808063|54.942671|23.637073|6.321101|4.811001|3.184645|3.303254|2.929242|2.598337|2.537622|2.765527|0.042949|0.047862|0.056223|0.049651|0.043611|0.054659|0.061176|0.057487|0.056561|0.066551|0.088162|0.091945|0.077503|0.094062|0.078622|0.201383|0.500000| |1.763991|1.788175|1.875264|1.945190|1.912371|1.820868|1.996058|2.329856|0.065803|2.265294|2.080600|1.959256|1.984133|2.143935|2.305527|3.617862|3.244411|6.142540|3.634866|6.712912|4.835050|5.096248|3.468609|3.946648|40.993614|47.636028|13.922506|8.419246|8.917163|17.779689|8.897404|5.646927|4.947350|5.624045|0.046639|0.047672|0.051581|0.053449|0.049126|0.051370|0.053777|0.055853|0.050752|0.051752|0.058799|0.067306|0.069990|0.089621|0.096541|0.081261|0.098892|0.500000| |1.555733|1.555673|1.632492|1.723092|1.721514|1.632773|1.787398|2.077275|0.059738|2.076972|1.986384|1.912195|1.917688|2.000696|2.085850|3.061101|2.651322|5.239356|2.721627|4.496536|3.299904|3.879950|2.740976|3.012473|26.011915|27.909080|7.007684|5.820615|5.661483|8.933815|17.729472|8.905138|5.634591|4.936264|0.041230|0.041217|0.044604|0.049112|0.044689|0.047114|0.047767|0.053886|0.050604|0.050828|0.054551|0.058834|0.058342|0.067824|0.072786|0.067652|0.079287|0.214601|0.500000| |1.633988|1.607029|1.692094|1.830922|1.869230|1.757328|1.908319|2.242521|0.066568|2.250596|2.223454|2.130988|2.070001|2.093987|2.181378|3.184160|2.742788|5.712863|2.636500|4.078601|2.883718|3.551621|2.445011|2.524441|20.429447|24.222132|5.503911|5.470989|4.979736|5.652053|8.928625|17.715927|8.921389|5.649561|0.043107|0.041970|0.045562|0.054611|0.048714|0.051071|0.049984|0.061643|0.057306|0.054630|0.055659|0.059712|0.059195|0.064635|0.071314|0.062095|0.065692|0.124149|0.214952|0.500000| |2.020336|1.954952|2.070559|2.306193|2.413194|2.237042|2.391580|2.898892|0.090335|2.810560|2.782869|2.545414|2.374897|2.394209|2.588615|4.064503|3.607271|8.147662|3.262612|4.781014|3.161749|3.939321|2.566108|2.515854|20.252839|27.842696|5.718571|6.735162|5.668461|4.943548|5.636905|8.902301|17.733919|8.950820|0.052656|0.050039|0.054629|0.072108|0.062416|0.063810|0.060782|0.079381|0.067931|0.060878|0.061629|0.069920|0.072905|0.076870|0.089881|0.065417|0.063506|0.107451|0.123974|0.214976|0.500000| 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