Version2.1 2021-01-14T02:46:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2=[NH+]CC(=c2c1)C[C@@H](C(=O)NCCc3ccc(cc3Cl)Cl)NC(=O)c4cccs4 C63230142 RHF 6-31G(d) (6D,7F) c1ccc2=[NH+]CC(=c2c1)C[C@@H](C(=O)NCCc3ccc(cc3Cl)Cl)NC(=O)c4cccs4 C01[X(C24H22Cl2N3O2S1)] 156 C1 536 O=C([C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1)NCCc1ccc(cc1Cl)Cl O=C([C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1)NCCc1ccc(cc1Cl)Cl Clc1ccc(CCNC(=O)[C@H](CC2=C3C=CC=CC3=[NH+]C2)NC(=O)c4sccc4)c(Cl)c1 InChIKey=YMPYHASZZLODFS-NRFANRHFSA-O InChI=1S/C24H21Cl2N3O2S/c25-17-8-7-15(19(26)13-17)9-10-27-23(30)21(29-24(31)22-6-3-11-32-22)12-16-14-28-20-5-2-1-4-18(16)20/h1-8,11,13,21H,9-10,12,14H2,(H,27,30)(H,29,31)/p+1/t21-/m0/s1 InChI=1/C24H21Cl2N3O2S/c25-17-8-7-15(19(26)13-17)9-10-27-23(30)21(29-24(31)22-6-3-11-32-22)12-16-14-28-20-5-2-1-4-18(16)20/h1-8,11,13,21H,9-10,12,14H2,(H,27,30)(H,29,31)/p+1/t21-/m0/s1/fC24H22Cl2N3O2S/h27-29H/q+1 c1ccc2=[NH+]CC(=c2c1)C[C@@H](C(=O)NCCc3ccc(cc3Cl)Cl)NC(=O)c4cccs4 C01[X(C24H22Cl2N3O2S1)] 156 C01 536 O=C([C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1)NCCc1ccc(cc1Cl)Cl O=C([C@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)C1=[CH][CH]=[CH]S1)NCC[C]1[CH][CH][C]([CH][C]1Cl)Cl Cl[C]1[CH][CH][C](CCNC(=O)[C@H](CC2=C3C=CC=C[C]3NC2)NC(=O)c4sccc4)[C](Cl)[CH]1 InChIKey=SODBXACXECYGIE-NRFANRHFSA-N InChI=1S/C24H22Cl2N3O2S/c25-17-8-7-15(19(26)13-17)9-10-27-23(30)21(29-24(31)22-6-3-11-32-22)12-16-14-28-20-5-2-1-4-18(16)20/h1-8,11,13,21,28H,9-10,12,14H2,(H,27,30)(H,29,31)/t21-/m0/s1 InChI=1/C24H22Cl2N3O2S/c25-17-8-7-15(19(26)13-17)9-10-27-23(30)21(29-24(31)22-6-3-11-32-22)12-16-14-28-20-5-2-1-4-18(16)20/h1-8,11,13,21,28H,9-10,12,14H2,(H,27,30)(H,29,31)/t21-/m0/s1/f/h27,29H 3450.0674884081 -2551.0162583 1-A 26560.0512 126 410 536 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0.4426 0.2384 0.3342 0.3485 0.4905 0.2796 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 6 6 7 1 6 6 6 6 6 6 1 6 8 7 6 6 6 6 6 6 6 6 17 17 7 6 8 6 6 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 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 1.00783 1.00783 1.00783 9561.2836 42801.0490 48905.1591 0.99999 -0.00461 0.00238 0.00460 0.99998 0.00516 -0.00240 -0.00514 0.99998 1 0.00906 0.00202 0.00177 0.18876 0.04217 0.03690 14.10 18.85 22.72 31.49 44.67 56.82 60.35 77.19 93.00 108.65 118.52 166.73 170.46 177.65 206.18 266.69 277.37 282.81 298.42 303.66 316.13 392.30 401.95 435.47 443.95 469.54 524.72 557.94 573.80 584.56 595.90 619.56 643.19 673.83 701.59 720.31 724.86 730.23 745.81 755.66 786.17 817.87 837.89 839.26 875.86 892.38 913.16 968.18 994.62 1037.28 1048.65 1082.20 1124.37 1142.08 1165.02 1169.02 1189.21 1192.20 1197.31 1227.12 1230.94 1287.28 1310.42 1330.96 1340.27 1361.25 1362.99 1366.60 1377.44 1462.05 1466.75 1478.89 1490.04 1520.27 1526.35 1546.88 1574.61 1604.98 1609.21 1621.45 1625.88 1639.31 1641.89 1658.61 1665.91 1673.87 1702.55 1741.62 1752.23 1775.99 1776.69 1816.29 1833.37 1856.65 1870.32 1897.04 1904.05 1922.28 1941.54 1973.38 1984.31 1998.93 2021.16 2037.94 2048.42 2077.73 2092.04 2115.30 2157.59 2175.83 2180.99 2192.05 2200.95 2219.38 2245.38 2261.96 2281.93 2300.29 2304.76 2338.40 2351.00 2376.58 2377.61 2381.55 2449.14 2466.20 2507.37 2525.27 2529.46 2542.04 2587.64 2655.32 2781.93 2812.69 4617.36 4643.13 4658.92 4666.37 4707.70 4726.16 4730.46 4791.26 4838.91 4852.40 4876.83 4902.98 4904.85 4910.84 4911.48 4921.55 4937.15 4948.42 4961.78 5508.14 5575.58 5619.76 0.453230 0.480842 0.481786 0.388093 -2550.563028 -2550.535416 -2550.534472 -2550.628166 3.142512D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE c1ccc2=[NH+]CC(=c2c1)C[C@@H](C(=O)NCCc3ccc(cc3Cl)Cl)NC(=O)c4cccs4 C63230142 RHF 6-31G(d) (6D,10F) C1 486.080979 |X|Y|Z| 145.555714 65.302882 33.298305 68.149276 28 6 7 16 24 3 1 |36.858105| |13.191263|36.858105| |7.702806|14.033404|36.858105| |6.817911|8.087505|13.485873|36.858105| |4.654997|5.260049|7.726553|14.476175|53.358707| |3.949144|4.641691|6.818451|9.266657|26.022473|0.500000| |4.103859|4.155644|5.201145|8.364352|17.925424|0.244081|36.858105| |5.140807|4.654726|5.293038|8.414933|11.250124|0.161707|12.689693|36.858105| |7.960200|6.891399|7.655074|13.180271|11.480026|0.164292|8.209579|14.067707|36.858105| |14.196025|7.867298|6.600088|7.631559|7.194430|0.117482|5.076707|7.432654|13.188637|36.858105| |4.152824|3.596151|3.802934|5.101560|6.914696|0.113143|7.234103|12.717669|7.412225|5.829265|36.858105| |3.365396|3.009438|3.193062|4.083923|5.797247|0.099985|5.908561|7.507150|5.209661|4.355805|12.311230|36.858105| |2.985734|2.770014|3.015292|3.854302|5.818817|0.102891|6.193047|6.583870|4.565940|3.716581|8.872517|17.541939|0.500000| |2.861487|2.530071|2.598543|3.132038|4.330360|0.077514|4.027458|4.870719|3.869338|3.563425|7.344349|12.329293|0.250421|36.858105| |2.620212|2.333569|2.376935|2.790585|3.834782|0.069891|3.419480|3.976874|3.344006|3.163845|5.265087|8.037809|0.183460|15.900043|73.516695| |2.675308|2.362570|2.408453|2.862681|3.945145|0.071230|3.612758|4.320554|3.504862|3.291633|6.506937|7.719665|0.186244|14.185322|15.107895|53.358707| |2.289501|2.035370|2.049626|2.359611|3.229582|0.059543|2.830713|3.259780|2.798117|2.716169|4.376572|4.954995|0.126817|7.770693|12.128024|17.778982|36.858105| |1.984464|1.807559|1.843660|2.108774|2.947503|0.055303|2.571120|2.812385|2.417033|2.303656|3.569073|4.168656|0.115727|5.885612|10.086715|10.415295|12.422790|36.858105| |1.757413|1.606423|1.623878|1.820973|2.523023|0.047827|2.140302|2.321867|2.057646|1.999065|2.826563|3.164107|0.087068|4.136313|7.448703|6.780795|7.548562|12.594682|36.858105| |1.655799|1.517074|1.527016|1.695664|2.338707|0.044549|1.956973|2.114451|1.901971|1.863899|2.517393|2.852443|0.077838|3.669690|7.044041|5.533682|5.612870|7.573483|13.690586|36.858105| |1.499781|1.380153|1.383035|1.517489|2.084512|0.039964|1.717492|1.843894|1.685093|1.665651|2.146918|2.371054|0.064725|2.917118|5.532048|4.342097|4.138093|5.009081|7.845934|13.783259|36.858105| |1.436343|1.324579|1.326138|1.449676|1.990375|0.038248|1.632599|1.747767|1.603811|1.588081|2.023654|2.178904|0.059736|2.621245|4.806525|3.994899|3.755713|4.424078|6.818420|7.997549|13.782708|36.858105| |1.497096|1.379161|1.384283|1.521048|2.093762|0.040142|1.728583|1.852936|1.688422|1.664195|2.165518|2.298674|0.063337|2.762941|4.906116|4.373409|4.176939|4.972568|7.840735|6.904818|7.930779|13.795052|36.858105| |1.652744|1.516169|1.529034|1.700991|2.352124|0.044802|1.973670|2.128606|1.907288|1.862524|2.548150|2.731515|0.075511|3.381297|5.884784|5.602211|5.716813|7.459360|13.703161|8.039180|6.911878|8.002923|13.770245|36.858105| |1.711137|1.574021|1.594700|1.782153|2.475507|0.047116|2.087092|2.242332|1.996482|1.933898|2.688717|2.768159|0.077443|3.293120|5.421901|5.676902|5.283279|6.109081|6.968986|4.760351|4.228378|4.798099|7.109291|10.885656|448.794386| |1.284023|1.190855|1.188369|1.284701|1.758454|0.034004|1.422209|1.512254|1.406699|1.401373|1.715274|1.822046|0.049963|2.125109|3.895880|3.165364|2.819889|3.152533|4.204658|4.779693|7.040426|10.968450|7.064027|4.786936|28.525048|448.794386| |3.512360|3.175330|3.371254|4.248812|5.922462|0.103007|5.575887|6.696407|5.235977|4.439891|7.635143|13.147477|0.260458|7.749815|12.690809|7.051333|3.884732|3.405365|2.729037|2.568504|2.175157|1.980466|2.043115|2.361692|18.730170|13.535037|53.358707| |3.911229|3.385318|3.418835|4.104446|5.289108|0.092501|4.505105|5.726497|5.202053|4.940617|6.238292|7.812782|0.160382|6.294510|11.296793|6.177929|3.614997|3.080430|2.560798|2.458683|2.112683|1.921127|1.961368|2.232151|17.488394|13.261656|18.802913|36.858105| |4.486435|3.627044|3.503844|4.140880|5.077400|0.087886|4.236490|5.830446|5.627269|5.967672|6.673640|6.938063|0.139887|6.095586|10.315646|6.448064|3.782758|3.077904|2.585370|2.460030|2.126469|1.951880|2.005515|2.281027|18.023052|13.483449|11.506264|15.850845|73.516695| |3.447424|3.103324|3.116602|3.534678|4.578477|0.083338|3.655838|4.206018|4.082965|3.989059|4.247579|5.075064|0.119039|4.489962|8.723331|4.718486|2.961110|2.635986|2.267392|2.237938|1.957236|1.771124|1.779554|1.986084|15.337412|12.417407|10.684732|12.912871|14.441147|36.858105| |3.267224|2.908749|2.816727|3.048575|3.860540|0.071371|2.980768|3.420577|3.471549|3.616101|3.468061|3.897171|0.093155|3.701599|7.276320|4.105929|2.689660|2.391737|2.117440|2.123507|1.887704|1.709022|1.700602|1.870322|14.315758|12.122655|7.042698|7.635977|11.746240|14.096134|36.858105| |2.778116|2.575917|2.521252|2.661740|3.431154|0.065073|2.593818|2.838226|2.886687|2.954678|2.818333|3.150001|0.078821|3.005840|5.913086|3.426215|2.296248|2.105641|1.896923|1.925552|1.735592|1.572591|1.552455|1.687021|12.865504|11.296790|5.490546|5.107542|7.910497|8.217427|13.331730|36.858105| |2.618202|2.502319|2.526486|2.694743|3.571948|0.068615|2.702543|2.849993|2.843087|2.790931|2.783009|3.177392|0.081820|2.953436|5.782753|3.341457|2.220311|2.078169|1.859081|1.881239|1.690636|1.532154|1.515675|1.651369|12.640664|10.996527|5.664723|4.852559|7.099314|7.720578|8.259536|14.136481|36.858105| |2.887461|2.765947|2.889178|3.237358|4.415401|0.083557|3.459835|3.603335|3.446675|3.203813|3.487242|4.197078|0.108480|3.661749|7.081557|3.969218|2.537891|2.371485|2.058892|2.046154|1.804943|1.635360|1.636468|1.812841|14.011036|11.567341|8.354372|6.679412|8.596156|10.954908|7.440349|7.447960|11.078180|388.023441| |17.758880|8.779013|5.584173|4.929256|5.020188|0.089919|3.356284|4.106370|5.628762|9.048740|3.569150|2.982544|0.073540|2.637549|4.359917|3.394680|2.182566|1.888709|1.694697|1.606763|1.466147|1.406964|1.461176|1.600818|13.236555|10.158071|4.225480|3.526661|7.307531|3.191680|3.150622|2.699236|2.492357|18.904168|0.500000| |8.807368|17.720671|9.090829|5.709638|5.717629|0.108509|3.400649|3.686784|4.962751|5.657754|2.994662|2.579700|0.066625|2.225298|3.697811|2.850696|1.837646|1.645752|1.479643|1.405490|1.288645|1.240060|1.286934|1.403645|11.666838|9.018249|3.706232|2.912630|5.509520|2.752523|2.646863|2.400052|2.325058|17.762058|0.215847|0.500000| |5.519007|8.937439|17.754494|8.763346|9.241475|0.192715|4.544225|4.292907|5.493649|4.811695|3.227341|2.804557|0.075247|2.318094|3.808740|2.939226|1.861887|1.699995|1.508018|1.423034|1.295605|1.244911|1.297184|1.425394|11.932007|9.004988|4.032456|2.960979|5.285316|2.776472|2.530381|2.325653|2.363809|19.000715|0.123143|0.216749|0.500000| |3.574808|3.614526|4.401648|6.338230|12.368828|0.205841|17.572351|8.880456|6.249360|4.308893|6.421098|6.343695|0.198339|4.211899|6.505252|4.930055|2.847781|2.640152|2.183680|2.013435|1.757664|1.655324|1.739894|1.987616|16.611403|11.549056|8.796986|4.821282|7.527085|3.993675|3.152334|2.770546|2.965815|28.258269|0.083418|0.084422|0.110685|0.500000| |3.558729|3.602382|4.387565|6.307696|12.356071|0.205283|17.553319|8.851009|6.211292|4.282838|6.492400|5.268068|0.162317|3.809467|5.682171|4.881442|2.829019|2.604625|2.166233|1.955578|1.718781|1.648361|1.762670|2.020488|17.499209|11.515418|6.258275|3.752391|6.414219|3.094287|2.589438|2.282271|2.368847|20.996515|0.083040|0.084198|0.110465|0.299723|0.500000| |9.015513|5.588493|4.813885|5.496221|5.836650|0.098105|4.430418|6.579700|8.718918|17.779336|6.178286|4.608838|0.105275|3.947080|6.199346|5.005214|3.030727|2.496858|2.163851|2.014220|1.792755|1.705433|1.787941|2.008282|16.651847|12.013154|6.219390|5.314905|12.747903|4.128273|3.814439|3.028140|2.793520|22.534778|0.215228|0.124036|0.105201|0.108172|0.107258|0.500000| |3.623321|3.229213|3.445303|4.504518|6.366978|0.107454|6.657156|9.113113|5.924176|4.787029|17.521339|8.815775|0.224685|6.464529|8.243106|9.104048|4.505654|3.730992|2.930667|2.544670|2.171698|2.075523|2.260577|2.690022|23.637355|14.066057|7.661976|4.650661|8.704889|3.446800|2.906254|2.437032|2.422970|21.103321|0.087967|0.076068|0.083175|0.159995|0.193003|0.138508|0.500000| |4.510279|3.671678|3.677358|4.667524|5.884127|0.098271|5.428540|8.993104|7.043074|6.593289|17.704360|8.782301|0.175056|6.980669|9.237859|8.887374|4.551952|3.523476|2.848713|2.550003|2.186388|2.064258|2.204974|2.580446|21.702398|14.066898|8.827183|6.283540|13.998210|4.248728|3.612302|2.871081|2.748059|23.588282|0.110223|0.085274|0.085772|0.134972|0.136916|0.221865|0.302231|0.500000| |2.766605|2.452167|2.518747|3.027270|4.201999|0.075445|3.912214|4.694084|3.720874|3.428694|7.308165|7.322427|0.186477|9.372678|10.862971|26.117202|9.031446|6.293145|4.387255|3.541230|2.875299|2.725961|3.045623|3.872624|34.055558|17.619217|6.503160|4.135719|7.766640|3.175225|2.766571|2.331231|2.286669|19.315116|0.071003|0.060077|0.062601|0.105623|0.111425|0.105224|0.241348|0.196539|0.500000| |2.254149|1.997258|1.996712|2.278100|3.092856|0.057134|2.673593|3.086224|2.696500|2.655517|4.067995|4.227570|0.108885|5.818008|8.971830|12.601933|17.617524|8.797156|6.910666|5.018972|3.959638|3.808876|4.444620|6.127827|50.141263|23.132662|4.576997|3.191826|6.091096|2.641821|2.438927|2.096293|2.016453|16.156147|0.060130|0.050291|0.050409|0.073165|0.075177|0.082662|0.120109|0.120471|0.230539|0.500000| |2.288958|2.018122|2.008661|2.286032|3.085604|0.056943|2.655242|3.085247|2.715790|2.698123|4.036748|4.628540|0.114440|7.288487|13.222655|12.551808|17.640383|8.824520|6.836543|5.889677|4.348896|3.790171|3.991123|5.095760|35.099051|23.046583|5.269905|3.782414|7.121026|3.142603|2.914266|2.466582|2.345455|18.735315|0.061269|0.050830|0.050618|0.074599|0.072247|0.084678|0.109826|0.120367|0.182682|0.302738|0.500000| |1.974260|1.808845|1.854836|2.125997|2.991512|0.056284|2.616367|2.827547|2.420898|2.287997|3.540698|4.393012|0.123820|6.295066|11.867107|9.451630|8.900709|17.589608|8.946964|7.290754|4.783327|4.002075|4.197443|5.620611|37.025588|23.651923|5.026359|3.286360|5.652189|2.847903|2.555545|2.260595|2.254051|18.472984|0.052014|0.045731|0.047623|0.076288|0.072693|0.068374|0.099874|0.095365|0.153757|0.173919|0.215039|0.500000| |1.958318|1.801122|1.855419|2.134115|3.023967|0.056952|2.662823|2.854422|2.422958|2.271134|3.599066|4.104157|0.119176|5.347513|8.593908|9.603395|8.852414|17.584855|8.881422|5.715562|4.218138|3.961096|4.646508|6.929054|55.298129|23.458147|4.462214|2.895392|5.116211|2.472820|2.224085|1.971769|1.966455|16.095366|0.051425|0.045497|0.047709|0.075676|0.076590|0.067502|0.108752|0.096029|0.181964|0.209458|0.173780|0.303117|0.500000| |1.702493|1.559842|1.571999|1.749098|2.413752|0.045935|2.023076|2.186400|1.963496|1.920099|2.599567|3.032299|0.082370|3.959622|8.037015|5.653485|5.476835|7.077249|8.943359|17.715369|8.974944|5.681766|4.968389|5.691208|31.457901|31.673942|3.789589|2.669684|4.676877|2.453522|2.324141|2.109180|2.064134|15.977086|0.045804|0.040081|0.040658|0.058443|0.055572|0.057606|0.071687|0.072859|0.097914|0.128094|0.168620|0.223109|0.146377|0.500000| |1.433705|1.322940|1.323182|1.443206|1.978416|0.038052|1.617170|1.730208|1.593937|1.581343|1.988904|2.201786|0.059973|2.667432|5.147514|3.851833|3.523369|4.092916|5.606293|8.905202|17.754427|8.923982|5.647179|4.975064|27.415795|53.683746|2.806716|2.022485|3.600699|1.905824|1.857142|1.725739|1.679191|12.584072|0.039059|0.034443|0.034523|0.046137|0.044696|0.047148|0.055322|0.056291|0.070918|0.092809|0.105138|0.113674|0.097427|0.215931|0.500000| |1.430233|1.322000|1.325762|1.449419|1.993600|0.038347|1.634689|1.744619|1.599856|1.579974|2.016759|2.102889|0.058089|2.467822|4.327434|3.894429|3.569847|4.062421|5.609691|4.972856|5.643853|8.913943|17.772584|8.916631|54.705316|53.826021|2.550257|1.802407|3.288855|1.639451|1.571022|1.439548|1.406053|10.759369|0.038861|0.034383|0.034608|0.045433|0.046539|0.046973|0.058853|0.057064|0.077089|0.108057|0.094055|0.096585|0.110154|0.107859|0.124174|0.500000| |3.008044|2.792282|2.981542|3.642987|5.223120|0.094421|4.777933|5.152393|4.199118|3.629554|5.679730|9.317185|0.236277|6.898167|12.721659|6.392694|3.696260|3.401497|2.736145|2.615059|2.208155|1.990076|2.033717|2.341904|18.285737|13.603535|25.969360|9.526796|11.075491|7.524116|4.988444|4.109705|4.453947|49.786145|0.075061|0.067873|0.074705|0.161169|0.113520|0.102712|0.128594|0.136774|0.118242|0.087705|0.102798|0.106005|0.090737|0.079967|0.058525|0.051581|0.500000| 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