Version2.0 2020-07-31T17:19:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+](CCCNS(=O)(=O)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2)Cc3ccccc3 C58647264 RHF 6-31G(d) (6D,7F) C[NH+](CCCNS(=O)(=O)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2)Cc3ccccc3 C01[X(C19H23N4O4S1)] 147 C1 470 O=c1[nH]c(=O)c2c([nH]1)ccc(c2)S(=O)(=O)NCCC[NH+](Cc1ccccc1)C O=c1[nH]c(=O)c2c([nH]1)ccc(c2)S(=O)(=O)NCCC[NH+](Cc1ccccc1)C C[NH+](CCCN[S](=O)(=O)c1ccc2NC(=O)NC(=O)c2c1)Cc3ccccc3 InChIKey=BHIRIZFAWKHVMV-UHFFFAOYSA-O InChI=1S/C19H22N4O4S/c1-23(13-14-6-3-2-4-7-14)11-5-10-20-28(26,27)15-8-9-17-16(12-15)18(24)22-19(25)21-17/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H2,21,22,24,25)/p+1 InChI=1/C19H22N4O4S/c1-23(13-14-6-3-2-4-7-14)11-5-10-20-28(26,27)15-8-9-17-16(12-15)18(24)22-19(25)21-17/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H2,21,22,24,25)/p+1/fC19H23N4O4S/h21-23H/q+1 C[NH+](CCCNS(=O)(=O)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2)Cc3ccccc3 C01[X(C19H23N4O4S1)] 147 C01 470 O=c1[nH]c(=O)c2c([nH]1)ccc(c2)S(=O)(=O)NCCC[NH+](Cc1ccccc1)C C[NH](C[C]1[CH][CH][CH][CH][CH]1)CCCN[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)C(=O)NC(=O)N2 C[NH](CCCN[S]([O])(=O)[C]1[CH][CH][C]2NC(=O)NC(=O)[C]2[CH]1)C[C]3[CH][CH][CH][CH][CH]3 InChIKey=IMXXOJKRMRIAPW-UHFFFAOYSA-N InChI=1S/C19H23N4O4S/c1-23(13-14-6-3-2-4-7-14)11-5-10-20-28(26,27)15-8-9-17-16(12-15)18(24)22-19(25)21-17/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,20,26,27)(H2,21,22,24,25) InChI=1/C19H23N4O4S/c1-23(13-14-6-3-2-4-7-14)11-5-10-20-28(26,27)15-8-9-17-16(12-15)18(24)22-19(25)21-17/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,20,26,27)(H2,21,22,24,25)/f/h20-22H 2652.7439317402 -1647.4410538 1-A 21969.9327 106 364 470 |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| -92.30567 -20.65071 -20.64687 -20.62544 -20.61597 -15.85266 -15.70712 -15.70047 -15.69508 -11.48168 -11.45569 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1893.60 1905.13 1941.23 1971.90 1997.42 2014.02 2034.89 2045.32 2060.09 2097.12 2116.92 2131.66 2145.70 2153.32 2179.62 2227.92 2256.84 2262.45 2271.48 2275.08 2288.02 2307.44 2323.18 2336.72 2342.93 2358.74 2362.95 2368.37 2371.34 2377.75 2393.99 2404.78 2412.97 2568.08 2569.52 2597.38 2610.74 2864.72 2916.87 4608.63 4671.61 4693.11 4713.24 4719.73 4738.89 4772.49 4799.60 4804.94 4810.85 4836.56 4859.88 4868.59 4871.16 4884.81 4884.91 4900.49 4910.48 4937.14 5317.96 5498.85 5526.91 5555.20 0.449560 0.473884 0.474829 0.389317 -1646.991494 -1646.967169 -1646.966225 -1647.051737 2.868087D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE C[NH+](CCCNS(=O)(=O)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2)Cc3ccccc3 C58647264 RHF 6-31G(d) (6D,10F) C1 403.144002 |X|Y|Z| 138.475773 46.842171 24.494063 54.161483 23 6 7 16 18 4 1 |36.858105| |12.737918|53.358707| |9.373166|25.706251|0.500000| |7.625752|17.224636|0.258191|36.858105| |6.226298|10.248514|0.198448|12.494072|36.858105| 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|2.722957|3.685619|0.070016|3.292347|3.769125|4.763078|7.278031|49.797511|8.881696|11.661216|13.838830|7.910050|6.832626|7.905578|13.724402|36.858105| |2.201258|2.988509|0.056535|2.565211|2.694577|3.170446|4.414288|26.070710|5.411088|6.568715|5.091618|4.486843|5.056931|7.677084|12.907670|7.680558|36.858105| |2.376398|3.202131|0.059684|2.744141|2.805464|3.222118|4.307842|25.156995|5.145673|6.721320|4.514034|3.797166|3.991150|5.310116|8.065324|6.691255|15.959379|73.516695| |1.901257|2.591928|0.049528|2.183883|2.275556|2.635040|3.686657|21.232258|4.618658|5.237607|3.981530|3.835728|4.610670|6.972365|7.952692|5.182144|13.836063|15.072818|53.358707| |1.822273|2.480033|0.047276|2.067035|2.116616|2.405503|3.305213|18.775271|4.118124|4.721268|3.350392|3.202504|3.713100|5.105610|5.762486|4.238193|9.362327|13.766965|25.947184|0.500000| |1.736217|2.377654|0.045981|1.991461|2.102220|2.441523|3.499969|20.027267|4.499842|4.766305|3.779778|3.944588|5.144105|7.821808|6.720421|4.511498|7.707059|9.567008|18.831045|0.262149|36.858105| |1.571101|2.153204|0.041811|1.781321|1.863361|2.130113|3.031045|17.075072|3.914722|4.084630|3.073673|3.237834|4.084944|5.417845|4.735233|3.520689|5.374228|7.521333|11.493194|0.215622|16.029618|73.516695| |1.795664|2.465390|0.048006|2.081123|2.251350|2.665675|3.959103|22.964895|5.210168|5.235999|4.600634|5.211450|7.892661|13.881684|7.999356|5.213814|6.823163|8.499419|11.207991|0.165057|13.855866|15.051289|53.358707| |1.667582|2.293990|0.045006|1.919858|2.080954|2.442902|3.655844|20.923419|4.899140|4.715477|4.021455|4.782371|7.262751|9.223280|5.789296|4.263924|5.029218|6.800890|8.105436|0.132210|9.494106|13.924776|26.006180|0.500000| |7.629435|17.063966|0.258571|7.635663|4.930628|3.808566|4.120151|19.146907|4.217958|5.381774|2.333972|2.029830|1.838195|1.855028|2.077378|2.367121|2.026921|3.890078|2.427912|0.048006|1.633445|2.655400|2.273262|0.043276|36.858105| |6.205312|10.312668|0.203794|4.978524|3.804847|3.026166|3.458060|16.421903|3.733550|4.555039|2.011808|1.782633|1.624720|1.630640|1.799693|2.022435|1.759025|3.348340|2.138053|0.042456|1.451901|2.381415|2.018299|0.038726|12.651490|36.858105| |4.807326|8.058390|0.185755|4.274220|3.495499|2.825982|3.290261|15.403927|3.571542|4.157285|1.884581|1.695586|1.545146|1.534841|1.670218|1.865768|1.618528|3.039831|1.984914|0.039318|1.362948|2.244832|1.905471|0.036817|7.598917|13.683325|36.858105| |3.841489|5.802639|0.130814|3.290645|2.842586|2.367477|2.842005|13.562364|3.197849|3.637052|1.675558|1.524682|1.398584|1.387593|1.497977|1.656791|1.456255|2.724698|1.802284|0.035819|1.243917|2.061256|1.735505|0.033692|5.035904|7.911294|13.772793|36.858105| |3.645232|5.120773|0.109560|2.937286|2.553313|2.150858|2.609231|12.732048|3.003959|3.452306|1.586631|1.442779|1.330758|1.328205|1.437391|1.582311|1.409058|2.650072|1.747823|0.034900|1.202707|1.997936|1.668411|0.032364|4.446923|6.857027|7.944510|13.731664|36.858105| |4.140465|5.565004|0.112681|3.133155|2.661930|2.232092|2.686765|13.268830|3.093824|3.663753|1.658184|1.493529|1.379137|1.387427|1.515791|1.672432|1.497346|2.844117|1.848028|0.037009|1.261438|2.090787|1.741008|0.033609|5.024199|7.916844|6.875195|7.931125|13.755316|36.858105| |5.446658|7.466001|0.142609|3.948399|3.177663|2.605336|3.057751|14.988082|3.430652|4.200600|1.860981|1.653853|1.519681|1.535212|1.695725|1.889146|1.676114|3.209552|2.047138|0.040918|1.386499|2.283717|1.913396|0.036721|7.563968|13.713512|7.932905|6.868645|7.938871|13.745834|36.858105| |17.688755|12.321473|0.222069|5.577885|4.721199|3.469882|4.068563|20.333840|4.607014|6.009475|2.373192|2.049354|1.829500|1.826881|2.044188|2.367993|1.970128|3.766978|2.349895|0.046258|1.585987|2.573316|2.222671|0.042385|7.189083|7.180178|5.409340|4.443007|4.360610|5.121463|6.815134|0.500000| |17.641638|12.332908|0.181655|7.055972|5.623272|4.169153|4.710246|24.067495|5.161530|7.596139|2.821319|2.352914|2.093794|2.126861|2.452135|2.902839|2.381610|4.662389|2.772016|0.054459|1.834030|2.940232|2.557634|0.048102|6.844785|5.353648|4.076629|3.349939|3.277850|3.829683|5.055803|0.298777|0.500000| |17.693365|12.256906|0.226246|6.910827|6.970479|4.579625|5.391604|27.219770|6.050383|8.450404|2.958733|2.485843|2.155979|2.124608|2.396625|2.881098|2.245778|4.257192|2.630436|0.051024|1.776063|2.845928|2.528252|0.047989|5.566745|4.796359|4.093267|3.402971|3.207330|3.503329|4.278407|0.300313|0.299618|0.500000| |7.100044|12.427507|0.181868|17.608201|8.787952|6.842379|6.348136|28.805259|5.752747|8.590213|3.440503|2.802040|2.474953|2.527353|2.963463|3.579550|2.838344|5.542682|3.237059|0.062798|2.127480|3.364545|2.989380|0.055674|6.946776|4.558331|3.765694|2.987016|2.756756|3.021181|3.837779|0.145226|0.217542|0.172343|0.500000| |5.610519|12.426894|0.220975|17.611897|8.813173|6.909672|6.245997|25.641151|5.380817|6.878823|3.063095|2.613997|2.312604|2.304765|2.593729|3.041574|2.445160|4.607071|2.874786|0.055692|1.940613|3.104641|2.755855|0.052161|7.377401|4.860037|4.370779|3.322060|2.897029|3.023207|3.751156|0.126705|0.145361|0.141634|0.301769|0.500000| |5.579569|9.375356|0.213084|8.840205|17.506631|8.824285|9.202988|34.752429|7.604338|8.893269|3.566346|3.037652|2.545393|2.416802|2.658272|3.238284|2.379492|4.340702|2.793685|0.053166|1.927279|3.067079|2.822158|0.053931|4.632830|3.781556|3.659798|2.984509|2.620511|2.659531|3.107011|0.125379|0.131791|0.177095|0.172873|0.210781|0.500000| |6.885240|9.235900|0.174570|8.828044|17.668604|8.944910|9.770520|45.032905|8.877298|14.326634|4.268107|3.383629|2.794499|2.703379|3.093753|3.965952|2.761724|5.139161|3.146739|0.059651|2.125767|3.338936|3.099874|0.058285|4.484268|3.601355|3.254681|2.713146|2.495856|2.636882|3.128593|0.140764|0.175929|0.244029|0.211662|0.173189|0.301366|0.500000| |4.138009|6.301861|0.116099|7.119754|8.812467|17.602301|12.591805|47.884858|8.204743|12.337758|5.738001|4.291711|3.577232|3.574577|4.285770|5.707775|3.730241|6.889265|4.083310|0.075830|2.706779|4.142900|3.972970|0.072846|3.751315|2.939507|2.679075|2.255031|2.080890|2.193076|2.578430|0.093352|0.118850|0.119334|0.211379|0.178372|0.173529|0.208791|0.500000| |3.743717|6.152716|0.122689|6.725678|8.768415|17.583169|12.641202|37.995350|7.550475|8.626307|4.463480|3.781078|3.176913|3.031932|3.350468|4.081214|2.928975|5.238164|3.398228|0.063661|2.343817|3.673310|3.475301|0.065705|3.695448|2.956278|2.825192|2.361743|2.117913|2.168926|2.512489|0.087363|0.100397|0.108077|0.163579|0.200255|0.215198|0.174491|0.304245|0.500000| |3.307061|4.831967|0.100405|4.436722|6.624809|9.018349|25.939409|61.009857|13.954839|10.580545|5.621864|4.933535|3.719145|3.252234|3.428716|4.315016|2.819037|4.856784|3.297123|0.060742|2.343433|3.660557|3.617505|0.069526|2.851005|2.449973|2.382829|2.075021|1.891185|1.921592|2.159589|0.079050|0.087336|0.103379|0.111272|0.116426|0.188484|0.171471|0.179381|0.219417|0.500000| |2.242191|3.084778|0.061921|2.646431|3.215392|3.976718|7.435316|47.250014|12.950700|8.118428|8.879089|17.747895|8.982120|5.653508|4.956904|5.642437|3.581511|5.577903|4.312504|0.075586|3.295081|4.995686|5.724309|0.112782|1.968052|1.745742|1.678617|1.515683|1.428584|1.467563|1.614747|0.055716|0.062558|0.067763|0.073236|0.070135|0.084996|0.091658|0.108442|0.102090|0.147620|0.500000| |1.843828|2.542127|0.050491|2.148874|2.437939|2.934930|4.749187|27.851689|6.845587|5.726730|5.634764|8.955173|17.733618|8.862523|5.620088|4.932377|4.115459|5.933734|5.457319|0.092385|4.724142|7.065608|9.755203|0.216428|1.683119|1.503478|1.441227|1.313350|1.249813|1.288494|1.409122|0.046507|0.052327|0.054151|0.060942|0.058023|0.063933|0.068496|0.084495|0.078288|0.092035|0.216082|0.500000| |3.071432|4.098455|0.076206|3.693328|4.127258|5.030918|7.059152|47.016259|8.167319|13.347137|8.890133|5.618795|4.935682|5.649963|8.972928|17.769442|7.153819|13.291268|6.457192|0.113357|3.939238|5.636594|5.759028|0.098240|2.619048|2.206168|2.001709|1.765447|1.693326|1.809354|2.067520|0.073146|0.093351|0.089585|0.115935|0.092463|0.095221|0.123197|0.177562|0.115946|0.114589|0.123771|0.107257|0.500000| |5.622111|12.391726|0.219084|7.463808|4.814265|3.903423|4.150759|18.729173|4.122132|5.114240|2.316168|2.032238|1.848290|1.863101|2.073436|2.343441|2.020349|3.850884|2.432607|0.048064|1.643476|2.675887|2.289586|0.043674|17.633614|8.881863|7.033333|4.702460|3.991718|4.252976|5.747001|0.144555|0.144141|0.126268|0.182601|0.243369|0.127872|0.115505|0.106186|0.110065|0.080137|0.054775|0.047141|0.071203|0.500000| |7.187389|12.367624|0.182212|6.860400|4.519359|3.650806|3.970746|18.945203|4.120485|5.431125|2.355875|2.032811|1.855862|1.899064|2.152881|2.443671|2.135335|4.166216|2.545845|0.050646|1.693361|2.749799|2.333880|0.044178|17.630593|8.813583|5.599458|4.180409|3.964658|4.728477|7.182800|0.184322|0.211889|0.144298|0.204740|0.176553|0.112628|0.118277|0.104354|0.096750|0.074994|0.054129|0.046992|0.076305|0.301690|0.500000| |4.494502|8.099962|0.199895|4.548412|3.753513|3.041755|3.510116|16.019136|3.717478|4.248197|1.952109|1.763137|1.600786|1.580332|1.711614|1.915161|1.645457|3.068902|2.018326|0.039816|1.392036|2.289909|1.956718|0.037873|7.029183|8.865892|17.671863|8.947208|5.652210|4.950161|5.632840|0.131421|0.105630|0.110238|0.107100|0.135693|0.112564|0.093880|0.078615|0.086379|0.071289|0.048699|0.041525|0.056650|0.206841|0.141574|0.500000| |3.288180|4.972756|0.114030|2.952487|2.627410|2.225210|2.705791|12.857860|3.064698|3.397918|1.593266|1.463592|1.344542|1.327141|1.421200|1.564703|1.376466|2.557434|1.712812|0.034006|1.189638|1.976872|1.664274|0.032447|4.106366|5.635626|8.930440|17.734430|8.905264|5.643187|4.951137|0.102474|0.080192|0.083662|0.074077|0.083920|0.077893|0.069341|0.058427|0.062298|0.055470|0.040646|0.035253|0.045912|0.111265|0.096286|0.216290|0.500000| |3.075066|4.248144|0.090900|2.527429|2.250572|1.928223|2.373372|11.666475|2.778157|3.141318|1.463697|1.341168|1.242248|1.238372|1.332478|1.457463|1.307566|2.450145|1.631897|0.032638|1.127482|1.880372|1.562848|0.030417|3.555359|4.944931|5.651441|8.915555|17.733143|8.922027|5.647944|0.100194|0.077945|0.077208|0.066350|0.069387|0.064350|0.061464|0.051858|0.052843|0.048010|0.036986|0.032553|0.043088|0.090833|0.090294|0.124363|0.214849|0.500000| 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