Version2.1 2020-11-24T13:45:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(nc1)[n+]2c(=O)c3ccccc3[nH]c2SCC(=O)N[C@@H]4CCOc5c4cccc5 C27740610 RHF 6-31G(d) (6D,7F) Cc1ccc(nc1)[n+]2c(=O)c3ccccc3[nH]c2SCC(=O)N[C@@H]4CCOc5c4cccc5 C01[X(C25H23N4O3S1)] 162 C1 545 O=C(N[C@@H]1CCOc2c1cccc2)CSc1[nH]c2ccccc2c(=O)[n+]1c1ccc(cn1)C O=C(N[C@@H]1CCOc2c1cccc2)CSc1[nH]c2ccccc2c(=O)[n+]1c1ccc(cn1)C Cc1ccc(nc1)[N+]2=C(Nc3ccccc3C2=O)SCC(=O)N[C@@H]4CCOc5ccccc45 InChIKey=JEZNJCVDTYRPTL-HXUWFJFHSA-O InChI=1S/C25H22N4O3S/c1-16-10-11-22(26-14-16)29-24(31)18-7-2-4-8-19(18)28-25(29)33-15-23(30)27-20-12-13-32-21-9-5-3-6-17(20)21/h2-11,14,20H,12-13,15H2,1H3,(H,27,30)/p+1/t20-/m1/s1 InChI=1/C25H22N4O3S/c1-16-10-11-22(26-14-16)29-24(31)18-7-2-4-8-19(18)28-25(29)33-15-23(30)27-20-12-13-32-21-9-5-3-6-17(20)21/h2-11,14,20H,12-13,15H2,1H3,(H,27,30)/p+1/t20-/m1/s1/fC25H23N4O3S/h27-28H/q+1 Cc1ccc(nc1)[n+]2c(=O)c3ccccc3[nH]c2SCC(=O)N[C@@H]4CCOc5c4cccc5 C01[X(C25H23N4O3S1)] 162 C01 545 O=C(N[C@@H]1CCOc2c1cccc2)CSc1[nH]c2ccccc2c(=O)[n+]1c1ccc(cn1)C O=[C]([NH][C@@H]1CCO[C]2[C]1[CH][CH][CH][CH]2)CS[C]1[NH][C]2[CH][CH][CH][CH][C]2C(=O)[N]1[C]1[CH][CH][C]([CH][N]1)C C[C]1[CH][CH][C]([N][CH]1)N2[C](N[C]3[CH][CH][CH][CH][C]3C2=O)SCC(=O)N[C@@H]4CCO[C]5[CH][CH][CH][CH][C]45 InChIKey=YADPTHUUZVCWEQ-HXUWFJFHSA-N InChI=1S/C25H23N4O3S/c1-16-10-11-22(26-14-16)29-24(31)18-7-2-4-8-19(18)28-25(29)33-15-23(30)27-20-12-13-32-21-9-5-3-6-17(20)21/h2-11,14,20,28H,12-13,15H2,1H3,(H,27,30)/t20-/m1/s1 InChI=1/C25H23N4O3S/c1-16-10-11-22(26-14-16)29-24(31)18-7-2-4-8-19(18)28-25(29)33-15-23(30)27-20-12-13-32-21-9-5-3-6-17(20)21/h2-11,14,20,28H,12-13,15H2,1H3,(H,27,30)/t20-/m1/s1/f/h27H 3296.1990078361 -1799.8495762 1-A 23217.2041 120 425 545 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12.00000 12.00000 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 1.00783 10239.8020 33664.0610 41520.1570 0.99998 -0.00571 -0.00094 0.00571 0.99998 -0.00148 0.00095 0.00147 1.00000 1 0.00846 0.00257 0.00209 0.17625 0.05361 0.04347 9.82 27.39 35.40 50.91 54.25 56.30 65.18 73.06 89.25 103.49 139.05 162.69 183.25 196.64 203.08 232.37 249.46 284.37 311.39 377.11 386.24 425.32 436.25 464.13 480.16 499.71 524.20 579.84 589.22 635.79 663.49 672.60 687.26 710.52 734.81 738.00 760.34 798.45 817.73 832.45 832.69 849.66 869.79 920.94 930.44 944.73 972.06 987.41 990.40 1013.15 1031.80 1052.18 1073.60 1106.83 1155.69 1193.56 1212.13 1231.03 1237.08 1253.72 1269.19 1270.66 1294.60 1299.16 1349.74 1401.03 1406.13 1413.53 1419.89 1452.70 1481.47 1510.38 1519.54 1531.17 1557.55 1577.00 1591.07 1600.81 1605.81 1611.87 1615.80 1629.95 1632.97 1653.88 1691.07 1699.27 1700.06 1717.89 1739.06 1741.08 1770.42 1773.96 1779.23 1786.91 1857.92 1880.96 1897.98 1907.76 1910.94 1920.77 1926.06 1928.11 1931.66 1973.89 1978.04 2003.78 2037.98 2049.32 2061.80 2064.22 2087.05 2101.44 2141.29 2157.86 2218.74 2223.75 2238.97 2262.63 2322.20 2327.22 2340.01 2342.58 2350.37 2352.01 2356.05 2385.73 2387.06 2405.99 2411.24 2450.03 2496.90 2562.24 2579.94 2583.74 2589.21 2612.92 2637.44 2806.12 2930.18 4623.04 4629.33 4635.94 4655.17 4699.38 4716.58 4723.40 4746.91 4748.69 4776.11 4828.92 4853.21 4855.62 4867.05 4878.16 4880.39 4885.96 4896.28 4904.43 4906.07 4923.40 5553.14 5601.48 0.478308 0.505153 0.506098 0.415061 -1799.371268 -1799.344423 -1799.343479 -1799.434515 3.053362D-04 MUNgauss RevisionA2.0 retrievium 24-Nov-2020 DUDE Cc1ccc(nc1)[n+]2c(=O)c3ccccc3[nH]c2SCC(=O)N[C@@H]4CCOc5c4cccc5 C27740610 RHF 6-31G(d) (6D,10F) C1 459.149088 |X|Y|Z| 131.540780 71.319630 28.769688 64.625147 30 6 7 8 16 24 4 1 1 |36.858105| |12.631694|36.858105| |7.529287|13.714279|36.858105| |5.019352|7.935610|13.774591|36.858105| |4.531731|7.065205|8.108000|13.834815|36.858105| |5.062438|7.968855|6.915936|8.003304|14.602682|53.358707| |7.531292|13.700832|8.043581|7.031297|8.483302|19.632203|36.858105| |3.367162|4.588986|5.151979|7.759203|13.082412|11.144754|5.367740|53.358707| |2.971806|3.852364|4.286382|5.908979|7.772827|8.068297|4.353205|18.068231|36.858105| |3.148195|4.064437|4.547486|6.015952|7.140788|7.737078|4.453521|11.467357|16.138901|73.516695| |2.430282|2.995011|3.253804|4.165806|5.057802|5.829963|3.344910|10.595552|12.997096|14.367207|36.858105| |2.162775|2.581889|2.776684|3.382524|3.864260|4.659675|2.823564|6.932320|7.669908|11.790938|13.670668|36.858105| |1.881996|2.196305|2.336269|2.767744|3.100641|3.840145|2.386006|5.355309|5.090507|7.977962|7.951124|13.830778|36.858105| |1.805491|2.101750|2.226292|2.633926|2.969593|3.699729|2.293559|5.190753|4.507103|6.753516|6.899530|7.945571|13.674278|36.858105| 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|1.913651|2.100176|2.128843|2.267806|2.391230|3.206096|2.209145|3.361783|2.122036|3.397468|2.099118|1.835510|1.777905|1.937940|2.252616|2.370434|3.863735|0.088076|2.910845|26.386894|4.989834|7.741811|11.928976|17.676057|36.858105| |2.021072|2.206023|2.244924|2.364938|2.450073|3.271347|2.285448|3.372750|2.113180|3.409690|2.056250|1.796422|1.723470|1.855841|2.142964|2.285928|3.720948|0.082984|2.876560|26.683808|4.695610|7.414511|13.410189|12.662041|17.607974|0.500000| |1.868542|2.024659|2.003927|2.103201|2.245880|3.097690|2.158042|3.122016|1.988415|3.209155|1.963101|1.730764|1.678655|1.820220|2.093436|2.194696|3.523356|0.079370|2.659147|23.647443|4.196486|5.882294|9.855808|10.477771|12.443504|0.246775|36.858105| |1.674849|1.781520|1.763087|1.826579|1.920000|2.645855|1.872015|2.648149|1.719420|2.811788|1.700634|1.524006|1.486896|1.602213|1.809245|1.875333|2.931569|0.065105|2.200430|18.840280|3.173608|4.095771|7.134469|6.863326|7.654551|0.184053|12.560627|36.858105| |1.523634|1.624494|1.623595|1.695432|1.777085|2.422739|1.701580|2.486044|1.635517|2.671624|1.640159|1.481563|1.461406|1.586565|1.784441|1.819380|2.810404|0.062892|2.066986|17.184250|2.946973|3.633327|6.059663|6.310815|6.583694|0.151216|7.937715|13.529225|73.516695| |1.528618|1.642978|1.664708|1.755695|1.829824|2.456345|1.711297|2.585885|1.700340|2.763397|1.715162|1.545685|1.529109|1.670418|1.888742|1.917821|2.972729|0.067115|2.167856|17.974927|3.169692|3.911866|6.315694|7.163358|7.545559|0.167883|6.826182|8.110761|25.094072|36.858105| |1.679325|1.828089|1.870240|1.993839|2.077877|2.757583|1.903395|2.953176|1.912139|3.078665|1.922641|1.709174|1.679810|1.841545|2.114473|2.171073|3.439366|0.078495|2.520372|21.472715|3.965789|5.189559|8.027590|10.613814|12.539017|0.246967|7.584147|6.876253|14.080016|13.703491|36.858105| |1.633772|1.787152|1.859452|2.002194|2.062481|2.684970|1.842792|2.964986|1.935262|3.110556|1.962034|1.749477|1.728083|1.902671|2.183237|2.223822|3.495684|0.079918|2.528466|20.993419|3.870829|4.713014|7.207830|8.871757|7.491887|0.181785|4.985038|4.591500|9.277732|7.967087|13.649483|36.858105| |1.466316|1.590490|1.655604|1.774382|1.817112|2.366446|1.632182|2.614700|1.741235|2.821836|1.780626|1.613711|1.610992|1.772899|2.000112|2.002662|3.064255|0.069359|2.190402|17.521465|3.095670|3.535021|5.574949|6.115201|4.991792|0.126137|3.871700|3.841454|8.212993|6.863237|7.869756|13.825565|36.858105| |1.363639|1.465193|1.508851|1.601464|1.645993|2.170492|1.507778|2.352528|1.578774|2.575978|1.614346|1.475974|1.478760|1.621319|1.809162|1.801768|2.725267|0.061259|1.950047|15.484152|2.675362|3.045472|4.902101|5.187629|4.422661|0.110533|3.769551|4.030796|9.404708|7.943430|6.832516|7.974080|13.691632|36.858105| |1.387462|1.484758|1.512034|1.594290|1.650268|2.203273|1.537168|2.341352|1.562901|2.552902|1.588839|1.448742|1.445446|1.579819|1.765467|1.769269|2.691385|0.060442|1.941425|15.630634|2.697262|3.152374|5.122335|5.455064|5.001507|0.120997|4.565246|5.307911|14.515588|13.687499|7.884691|6.904365|7.934420|13.836540|36.858105| |17.565200|8.865486|6.721280|4.599008|4.040495|5.881034|5.854579|4.213639|2.706721|5.001874|2.255723|2.008095|1.767301|1.711776|1.853459|2.139479|3.197287|0.060931|2.803368|22.002579|2.432835|2.425811|4.891683|2.839820|1.970331|0.058529|1.915245|1.725703|2.778837|1.569119|1.726383|1.678838|1.504024|1.397263|1.422097|0.500000| |17.597322|8.854474|5.566332|4.185077|4.068126|6.559476|7.236234|4.254347|2.778580|5.185521|2.310862|2.067903|1.813938|1.746707|1.881740|2.172628|3.212643|0.060927|2.799154|21.347565|2.366703|2.321649|4.601359|2.730573|1.883875|0.054963|1.869417|1.678870|2.702771|1.511695|1.648572|1.588937|1.427461|1.336832|1.369339|0.301786|0.500000| |17.562966|8.871022|6.666441|4.585293|4.046570|5.911986|5.900501|4.223211|2.844619|5.499925|2.335627|2.116413|1.840061|1.746432|1.859620|2.149309|3.117089|0.058529|2.698072|19.799580|2.207293|2.135017|4.165605|2.531078|1.739911|0.050817|1.695069|1.532725|2.501285|1.415274|1.547231|1.515906|1.372396|1.278519|1.295132|0.301908|0.301857|0.500000| |6.940408|8.891844|17.719520|8.936322|5.715669|6.770785|5.678607|5.661878|3.633405|6.902093|2.872721|2.514953|2.148098|2.046746|2.220296|2.637329|3.906338|0.072112|3.515059|25.724387|2.731044|2.582886|5.033859|2.992853|2.008934|0.059266|1.882220|1.677390|2.757586|1.594793|1.785428|1.787275|1.602695|1.461086|1.457937|0.190100|0.139640|0.187058|0.500000| |4.072102|5.627679|8.853963|17.754453|8.892415|7.764268|5.037840|9.641154|5.834279|10.429383|4.265695|3.491507|2.862951|2.720390|3.030839|3.820259|5.724607|0.100228|5.429445|34.748132|3.500849|3.054107|5.669034|3.478870|2.231396|0.064646|2.036939|1.779061|2.966379|1.746231|1.991059|2.032777|1.810741|1.621685|1.597654|0.107684|0.095864|0.107297|0.213148|0.500000| |6.936798|8.880302|5.677858|5.035720|5.953774|12.747673|17.729261|5.946329|3.708358|6.717738|2.988501|2.578999|2.219376|2.143732|2.355611|2.804414|4.231030|0.078614|3.830309|28.579244|2.980622|2.795163|5.444611|3.203581|2.135630|0.061059|2.130341|1.857665|2.986994|1.671162|1.838889|1.761431|1.565428|1.459725|1.499620|0.150513|0.220385|0.152197|0.124081|0.109008|0.500000| |2.209273|2.622024|2.821154|3.383421|3.772522|4.581047|2.833516|6.340581|7.117863|13.063500|8.945104|17.755016|8.890512|5.634525|4.929560|5.662911|5.737122|0.098439|3.958360|20.738119|2.578793|2.151971|3.673752|2.654717|1.701023|0.046581|1.612034|1.430211|2.464532|1.440136|1.584239|1.617358|1.497028|1.375340|1.352351|0.056523|0.058515|0.060886|0.071410|0.096749|0.071890|0.500000| |1.745338|2.005585|2.122506|2.461604|2.701747|3.393391|2.156660|4.462600|4.131701|6.874128|5.649627|8.944950|17.750005|8.895746|5.631181|4.970607|4.950032|0.091645|3.144777|17.405333|2.347557|1.974304|3.294949|2.517942|1.619263|0.043680|1.536936|1.375180|2.410541|1.415142|1.541503|1.585948|1.491959|1.378364|1.346531|0.045574|0.046853|0.047790|0.054814|0.070693|0.056215|0.213616|0.500000| |1.640452|1.881656|1.980820|2.299239|2.551017|3.224768|2.038533|4.294627|3.593853|5.576366|4.967251|5.655795|8.902735|17.736395|8.971823|5.686610|5.708587|0.113756|3.324275|18.712995|2.716706|2.240732|3.621063|2.921816|1.847479|0.048898|1.741541|1.546705|2.747629|1.628660|1.779562|1.844085|1.739049|1.600091|1.554409|0.043437|0.044266|0.044172|0.051074|0.065900|0.053454|0.123948|0.214952|0.500000| |1.843408|2.154237|2.272325|2.696720|3.081779|3.855681|2.370402|5.455727|4.133052|5.949968|5.622524|4.926370|5.617319|8.903495|17.717323|8.875912|9.717057|0.220318|4.780205|26.134453|4.094631|3.121807|4.824787|4.035713|2.423573|0.063084|2.241197|1.928286|3.414148|2.046918|2.296848|2.381318|2.182561|1.968809|1.915694|0.049156|0.049672|0.048637|0.057708|0.076816|0.061607|0.107126|0.123876|0.215708|0.500000| |2.276676|2.699890|2.893370|3.435020|3.807574|4.664038|2.912161|6.132934|3.629577|5.349631|3.702320|2.974987|2.821035|3.187249|4.120067|4.643657|9.102109|0.238181|6.410747|55.681735|17.587170|8.844398|11.045234|9.623343|4.633710|0.121495|3.744453|2.947009|5.025181|3.133251|3.962403|4.125751|3.321916|2.791580|2.731520|0.062975|0.060493|0.057797|0.073188|0.097081|0.073936|0.073042|0.067818|0.080273|0.124694|0.500000| |2.300879|2.718362|2.772916|3.211401|3.779730|4.992521|3.076338|6.020242|3.568065|5.263066|3.648541|2.938895|2.795488|3.168074|4.100485|4.591711|9.015600|0.242408|6.317632|55.750032|17.579303|8.856795|11.075518|9.576329|4.646955|0.116011|4.190407|3.157165|5.256033|3.121874|3.776119|3.598046|2.946612|2.609405|2.665173|0.062761|0.062656|0.057889|0.068787|0.086316|0.080515|0.072140|0.067263|0.080002|0.125079|0.297853|0.500000| |1.913637|2.158653|2.217770|2.454987|2.663415|3.503747|2.316931|3.960982|2.496521|3.881640|2.553069|2.195205|2.151383|2.420689|2.922912|3.030635|5.107618|0.125020|3.627293|31.666923|7.531800|9.408416|10.835611|26.030097|9.010153|0.182351|6.387279|4.531082|7.956733|5.213349|7.386043|6.666088|4.747403|4.003168|4.125963|0.053636|0.052063|0.048639|0.057297|0.067779|0.061471|0.055222|0.053567|0.063934|0.090717|0.204701|0.206908|0.500000| |1.802138|1.963535|1.938239|2.051960|2.222770|3.079573|2.119847|3.140647|2.016165|3.235587|2.017483|1.781713|1.741810|1.906605|2.201260|2.280618|3.649887|0.083345|2.697109|23.341788|4.257470|5.522551|8.679685|9.914542|8.841562|0.175029|17.540970|8.953623|12.930554|6.260606|6.586190|4.610958|3.705209|3.658622|4.414666|0.050756|0.050273|0.045593|0.050279|0.055162|0.058374|0.045836|0.044244|0.050890|0.066192|0.105115|0.125115|0.189286|0.500000| |2.038305|2.202847|2.150299|2.233513|2.395463|3.356605|2.361660|3.268393|2.057972|3.333414|2.000667|1.754821|1.684173|1.808542|2.077861|2.212960|3.573859|0.079263|2.764080|25.277791|4.252296|6.041276|11.200112|9.134396|8.823365|0.222556|17.573060|8.837614|10.141235|4.984353|5.544214|4.084379|3.255104|3.136995|3.655807|0.058199|0.057018|0.050848|0.055785|0.059294|0.065252|0.045615|0.042786|0.047716|0.061002|0.101740|0.116941|0.150097|0.301201|0.500000| |1.624832|1.714848|1.679651|1.728415|1.824237|2.542863|1.810315|2.504604|1.637429|2.691578|1.618711|1.458920|1.424779|1.529450|1.714799|1.773531|2.745711|0.060540|2.060667|17.391380|2.852654|3.539262|6.246563|5.631846|5.529669|0.138021|8.813063|17.649123|16.965465|5.919147|5.016168|3.675095|3.209768|3.420777|4.406907|0.046356|0.045617|0.041353|0.044341|0.046495|0.050425|0.038159|0.036738|0.041101|0.050571|0.073095|0.080265|0.105996|0.213528|0.211400|0.500000| |1.696113|1.790046|1.776408|1.824268|1.892433|2.597762|1.857365|2.579811|1.672803|2.752107|1.640467|1.471815|1.429053|1.528601|1.718116|1.792226|2.795015|0.061415|2.122196|18.278900|2.992308|3.885731|7.065240|6.246052|6.974629|0.195537|8.817257|17.527929|16.570703|7.028115|6.334092|4.469032|3.760325|3.893683|4.943900|0.049003|0.047070|0.043098|0.047300|0.049452|0.051052|0.038558|0.036786|0.040897|0.050457|0.077843|0.080614|0.111800|0.173966|0.209666|0.301172|0.500000| |1.742152|1.925583|2.029364|2.209879|2.263834|2.902190|1.977299|3.274528|2.116569|3.379962|2.139661|1.888916|1.854318|2.042422|2.367425|2.437416|3.885204|0.089052|2.821613|23.663870|4.439699|5.360684|8.033620|9.646096|6.974267|0.182366|4.534354|3.970359|7.474782|5.662019|8.920780|17.702081|8.964205|5.662199|4.967173|0.049766|0.046693|0.044844|0.054168|0.062897|0.051931|0.048350|0.046977|0.054537|0.071537|0.137249|0.109700|0.196832|0.116473|0.108506|0.090505|0.109046|0.500000| |1.427785|1.550246|1.627516|1.750761|1.779362|2.296111|1.581577|2.571775|1.727329|2.804415|1.774548|1.617145|1.620593|1.783293|1.999915|1.990874|3.012553|0.067810|2.140579|16.794118|2.915001|3.209360|5.096622|5.291621|4.075088|0.106580|3.234105|3.171020|6.515635|4.948020|5.615597|8.932288|17.729869|8.877791|5.644314|0.040650|0.038431|0.037312|0.043981|0.050104|0.041938|0.041687|0.041793|0.048750|0.060527|0.088846|0.076573|0.114550|0.086704|0.078048|0.075617|0.087190|0.215971|0.500000| |1.270004|1.358783|1.400279|1.482693|1.518497|2.001477|1.394029|2.169886|1.471207|2.412638|1.509416|1.392646|1.402285|1.534049|1.693689|1.674737|2.498590|0.055767|1.781170|13.906929|2.353403|2.612218|4.252059|4.293538|3.539464|0.090555|3.128231|3.361740|7.599959|5.651962|4.931441|5.661006|8.890820|17.723444|8.967607|0.036105|0.034588|0.033243|0.037809|0.041817|0.037533|0.036149|0.036518|0.042314|0.051068|0.068435|0.064081|0.092165|0.085327|0.074335|0.082125|0.091005|0.124365|0.213851|0.500000| 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