Version2.1 2020-11-27T23:50:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c2ccc(cc2oc1=O)S(=O)(=O)NC[C@@H](c3ccccc3Cl)C4=c5ccccc5=[NH+]C4 C64057477 RHF 6-31G(d) (6D,7F) Cn1c2ccc(cc2oc1=O)S(=O)(=O)NC[C@@H](c3ccccc3Cl)C4=c5ccccc5=[NH+]C4 C01[X(C24H21Cl1N3O4S1)] 156 C1 545 Clc1ccccc1[C@@H](C1=c2ccccc2=[NH+]C1)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C Clc1ccccc1[C@@H](C1=c2ccccc2=[NH+]C1)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C CN1C(=O)Oc2cc(ccc12)[S](=O)(=O)NC[C@H](C3=C4C=CC=CC4=[NH+]C3)c5ccccc5Cl InChIKey=FNNJNNBUMVPUDV-IBGZPJMESA-O InChI=1S/C24H20ClN3O4S/c1-28-22-11-10-15(12-23(22)32-24(28)29)33(30,31)27-14-19(16-6-2-4-8-20(16)25)18-13-26-21-9-5-3-7-17(18)21/h2-12,19,27H,13-14H2,1H3/p+1/t19-/m0/s1 InChI=1/C24H20ClN3O4S/c1-28-22-11-10-15(12-23(22)32-24(28)29)33(30,31)27-14-19(16-6-2-4-8-20(16)25)18-13-26-21-9-5-3-7-17(18)21/h2-12,19,27H,13-14H2,1H3/p+1/t19-/m0/s1/fC24H21ClN3O4S/h26H/q+1 Cn1c2ccc(cc2oc1=O)S(=O)(=O)NC[C@@H](c3ccccc3Cl)C4=c5ccccc5=[NH+]C4 C01[X(C24H21Cl1N3O4S1)] 156 C01 545 Clc1ccccc1[C@@H](C1=c2ccccc2=[NH+]C1)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C O=C1O[C]2[C]([CH][CH][C]([CH]2)[S@@]([O])(=O)NC[C@H](C2=[C]3[CH]=[CH][CH]=[CH][C]3[NH]C2)[C]2[CH][CH][CH][CH][C]2Cl)N1C CN1[C]2[CH][CH][C]([CH][C]2OC1=O)[S]([O])(=O)NC[C@@H]([C]3[CH][CH][CH][CH][C]3Cl)C4=C5C=CC=C[C]5NC4 InChIKey=QOORJOVRZYBUQY-IBGZPJMESA-N InChI=1S/C24H21ClN3O4S/c1-28-22-11-10-15(12-23(22)32-24(28)29)33(30,31)27-14-19(16-6-2-4-8-20(16)25)18-13-26-21-9-5-3-7-17(18)21/h2-12,19,26H,13-14H2,1H3,(H,27,30,31)/t19-/m0/s1 InChI=1/C24H21ClN3O4S/c1-28-22-11-10-15(12-23(22)32-24(28)29)33(30,31)27-14-19(16-6-2-4-8-20(16)25)18-13-26-21-9-5-3-7-17(18)21/h2-12,19,26H,13-14H2,1H3,(H,27,30,31)/t19-/m0/s1/f/h27H 3677.6495588419 -2240.6036137 1-A 20622.3859 125 420 545 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80.33 97.19 130.41 160.80 177.54 201.49 207.58 215.73 234.76 244.08 280.58 286.89 304.92 362.56 375.93 424.59 431.53 445.19 454.97 495.81 535.05 548.90 585.31 616.43 639.85 655.22 676.87 712.77 719.96 730.22 738.97 766.14 794.39 799.86 811.39 832.23 846.73 881.87 909.39 917.33 959.80 971.15 985.15 1037.26 1071.73 1085.49 1120.93 1127.59 1140.44 1148.49 1177.82 1197.08 1215.94 1222.90 1230.11 1243.85 1257.71 1305.16 1350.53 1375.63 1380.48 1435.20 1440.39 1446.61 1463.14 1516.08 1522.13 1529.19 1568.30 1572.40 1584.07 1609.77 1637.77 1641.55 1647.45 1654.79 1657.65 1668.63 1674.05 1717.59 1731.63 1746.47 1749.49 1786.21 1795.02 1805.69 1811.25 1820.37 1821.60 1874.42 1884.65 1894.21 1911.31 1927.41 1933.41 1958.86 1979.17 2019.60 2030.84 2046.62 2069.96 2098.30 2145.06 2162.71 2166.71 2197.13 2204.48 2213.43 2254.08 2277.07 2300.25 2301.97 2309.84 2314.86 2337.35 2358.47 2358.94 2365.04 2382.34 2382.57 2412.29 2495.43 2536.69 2547.25 2584.32 2594.25 2617.90 2649.68 2974.49 4653.57 4656.32 4720.42 4727.50 4736.76 4749.89 4824.89 4840.32 4861.33 4876.29 4879.10 4894.13 4895.74 4897.81 4905.07 4910.04 4918.73 4926.03 4927.78 5454.31 5575.70 0.449871 0.476529 0.477474 0.388201 -2240.153742 -2240.127084 -2240.126140 -2240.215413 2.994231D-04 MUNgauss RevisionA2.0 retrievium 27-Nov-2020 DUDE Cn1c2ccc(cc2oc1=O)S(=O)(=O)NC[C@@H](c3ccccc3Cl)C4=c5ccccc5=[NH+]C4 C64057477 RHF 6-31G(d) (6D,10F) C1 482.094131 |X|Y|Z| 63.938953 35.380882 123.621334 65.394697 28 6 7 8 16 23 3 1 1 |36.858105| |13.141179|53.358707| |7.532650|18.871905|36.858105| |5.965033|10.282270|13.864732|36.858105| |4.174749|6.995371|8.062753|13.647428|36.858105| |3.644463|6.375415|6.988429|7.893227|13.784457|36.858105| |3.906138|7.388902|7.881984|6.695482|7.802921|13.562888|36.858105| |5.257852|11.760884|13.664303|7.897746|6.970779|8.149702|14.047076|36.858105| |5.297766|11.773491|8.512638|5.382871|4.678196|5.223483|7.807271|14.039502|73.516695| |7.654408|18.850730|8.492636|5.291590|4.201566|4.238236|5.401080|8.641237|24.981796|36.858105| |6.525473|11.277349|5.621037|4.036300|3.338385|3.369864|4.130417|5.712678|15.117641|16.179498|73.516695| |2.732059|4.456538|4.251945|4.740449|7.032195|10.856435|6.995865|4.814163|6.563345|3.093327|4.646326|388.023441| |2.491282|4.053491|3.697956|3.864648|5.076032|7.265769|6.189862|4.354058|6.290024|2.923225|4.471789|94.261791|73.516695| |2.560679|4.001625|3.730894|4.455068|6.605910|7.346835|4.917352|3.865089|5.434304|2.697357|4.115147|94.702644|13.677457|73.516695| |2.501136|4.044688|3.692792|3.916535|5.164503|7.085196|5.853512|4.252376|6.131820|2.887138|4.418166|81.675128|13.813156|13.428694|53.358707| |2.134390|3.388968|2.955825|3.045884|3.755128|4.806141|4.426318|3.405932|5.223180|2.482394|3.903059|50.700163|12.160066|9.763379|17.848113|36.858105| 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|1.690986|2.595920|2.177694|2.251144|2.655944|3.112214|2.911522|2.415869|3.868149|1.906140|3.083150|30.022715|8.190745|6.946686|6.821890|7.628177|12.620490|0.254178|7.534678|5.480390|4.069830|3.723970|4.204312|5.820734|44.577727|36.858105| |1.645057|2.527147|2.103681|2.149643|2.506286|2.945147|2.818330|2.350495|3.808907|1.872597|3.044644|27.664385|8.216944|6.294921|5.745240|5.840996|7.417384|0.195234|5.014712|3.957512|3.159051|2.974694|3.347546|4.345381|37.537317|14.039342|36.858105| |1.729109|2.672423|2.234585|2.275520|2.661764|3.165254|3.044249|2.516092|4.062590|1.983833|3.212755|29.802768|9.823675|6.638560|5.606067|5.199985|5.868107|0.178966|4.094758|3.309261|2.714316|2.589005|2.910526|3.681397|33.416540|7.431169|13.184916|36.858105| |1.607523|2.464269|2.023571|2.037457|2.323243|2.703511|2.663527|2.266288|3.741292|1.844816|3.024851|23.780611|7.606095|5.389563|4.409266|3.867359|4.169642|0.123693|3.204541|2.704616|2.297008|2.214515|2.460012|2.979822|27.184576|5.140136|7.965387|14.187306|36.858105| |1.448846|2.199088|1.780168|1.784957|2.002590|2.288413|2.273755|1.976640|3.314263|1.652853|2.740980|19.523948|5.874219|4.504320|3.761901|3.314880|3.601862|0.101705|2.913221|2.517713|2.174446|2.102569|2.313412|2.739165|24.572784|4.653609|6.896568|7.862267|13.191416|36.858105| |1.394876|2.110106|1.705799|1.715278|1.923959|2.188081|2.164110|1.886144|3.162958|1.582971|2.629247|18.723777|5.426785|4.355863|3.758070|3.405135|3.801667|0.102563|3.134371|2.723454|2.348716|2.262072|2.478686|2.930982|25.660273|5.291641|7.662428|6.596550|7.703361|14.033332|36.858105| |1.475541|2.242381|1.832693|1.857223|2.113544|2.425844|2.365265|2.030333|3.359621|1.672212|2.755214|21.452966|6.130281|4.980740|4.474627|4.294629|5.092370|0.130791|4.038181|3.405660|2.842699|2.702402|2.984492|3.656675|31.205279|8.412573|13.199259|7.627255|6.817651|8.085770|13.481860|36.858105| |1.425029|2.153830|1.754264|1.783344|2.020928|2.292905|2.225929|1.927929|3.194926|1.601265|2.644885|20.041749|5.455948|4.723720|4.346215|4.185400|5.055978|0.122070|4.353282|3.779520|3.172476|2.990189|3.250719|3.914634|31.328610|8.269548|8.439853|5.284338|4.654377|5.257639|7.720129|14.468251|53.358707| |1.332029|1.999950|1.614128|1.636177|1.832675|2.054081|2.006469|1.763041|2.948421|1.489412|2.476793|17.502580|4.705602|4.161400|3.764576|3.486963|4.055642|0.099893|3.698513|3.345274|2.916308|2.774798|2.967499|3.424271|27.285920|5.824599|5.918243|4.228526|3.948707|4.639741|6.813355|9.265943|26.022698|0.500000| |1.526066|2.314097|1.906526|1.958790|2.252902|2.566186|2.442845|2.090595|3.412485|1.705594|2.793158|23.083249|6.053111|5.478622|5.275013|5.349202|7.161237|0.154622|6.328551|5.292554|4.167052|3.808025|4.145953|5.252997|37.968002|12.701543|8.209385|5.076992|4.104278|4.155254|5.199946|8.363264|17.935952|0.244239|36.858105| |17.596544|12.414789|6.659950|5.888727|4.149008|3.534024|3.662029|4.707130|8.100455|5.978959|9.279213|19.115230|4.388922|4.561785|3.266818|2.056866|1.850714|0.053332|1.762321|1.751403|1.645238|1.561804|1.566675|1.657390|12.904866|1.655843|1.619417|1.714800|1.599979|1.437353|1.376897|1.450984|1.899380|0.036224|1.489685|0.500000| |17.672975|12.620896|5.664466|4.522766|3.431657|3.128914|3.430004|4.509517|8.795928|7.494828|13.545815|17.272809|4.017583|4.028580|3.079187|1.968855|1.749951|0.049621|1.666320|1.678638|1.577751|1.482232|1.471111|1.552018|11.961198|1.582784|1.547496|1.623955|1.522886|1.382339|1.331468|1.400260|1.842100|0.035292|1.439546|0.300114|0.500000| |17.595958|12.415045|6.654696|5.886948|4.145509|3.530331|3.655772|4.699772|8.086326|5.969440|9.268900|19.074635|4.260855|4.542336|3.403903|2.121609|1.888731|0.053593|1.826185|1.853673|1.753905|1.646385|1.624243|1.702699|12.962068|1.676411|1.614557|1.678911|1.552728|1.405869|1.363389|1.450378|1.921028|0.036697|1.521377|0.299068|0.300125|0.500000| |6.246991|8.982197|8.874078|17.754739|8.851548|5.623957|4.862011|5.610257|7.724593|4.569351|6.531456|27.868248|5.802891|6.956903|4.527841|2.665235|2.393547|0.070017|2.305365|2.279087|2.126722|2.016510|2.030684|2.161624|16.574976|2.046410|1.953580|2.055399|1.857013|1.642463|1.583162|1.706667|2.242426|0.042249|1.803980|0.182423|0.128232|0.182416|0.500000| |3.590213|5.599575|5.700781|8.892020|17.766156|8.962676|5.599033|5.006962|6.584009|3.427193|5.037956|47.962908|8.487079|13.861953|6.703619|3.642169|3.315108|0.100917|3.170683|3.016406|2.733078|2.601292|2.692242|2.960018|22.638088|2.670799|2.496018|2.631214|2.286566|1.975579|1.905981|2.102872|2.749864|0.050900|2.267771|0.101389|0.083409|0.101260|0.213462|0.500000| |3.312807|5.991443|5.613303|4.863015|5.572603|8.754137|17.767351|8.954140|12.245209|4.703268|6.767795|46.865784|11.906563|7.979040|8.224757|4.911744|3.659210|0.103382|3.054427|2.944195|2.488406|2.233035|2.273634|2.605866|19.872379|3.164165|3.108004|3.382348|2.950795|2.502934|2.372934|2.593935|3.288994|0.060168|2.631352|0.086460|0.083737|0.086263|0.106041|0.123251|0.500000| |2.489112|3.953290|3.587224|3.917507|5.127293|6.288366|5.057473|3.936925|5.710155|2.768294|4.254299|60.948356|10.227143|12.960054|25.883926|9.133614|6.680041|0.172221|6.382039|6.502262|4.864515|4.013985|3.975305|4.734680|30.471351|4.474761|3.687286|3.509492|2.832579|2.477146|2.507925|2.976831|4.047209|0.072616|3.659357|0.066157|0.062273|0.070432|0.094388|0.141594|0.137008|0.500000| |2.059024|3.251168|2.779788|2.816975|3.349598|4.141922|3.992749|3.194827|5.031686|2.407188|3.825430|38.032432|8.977258|7.757844|12.636111|17.630088|8.667302|0.174129|6.696749|6.887335|4.656486|3.704657|3.665796|4.506999|29.434921|6.654392|5.069555|4.329898|3.406920|3.060155|3.233009|4.067730|5.689129|0.098696|5.426957|0.054570|0.053195|0.057238|0.069117|0.089588|0.123324|0.220929|0.500000| |2.135127|3.422221|2.965089|2.979416|3.613215|4.749539|4.645109|3.516661|5.472713|2.554472|4.026051|48.142923|14.114899|8.774384|12.646583|17.687686|8.818512|0.212789|5.441070|4.739851|3.529746|3.071818|3.230847|4.082137|30.184267|7.315716|6.554123|6.288662|4.561491|3.771327|3.763490|4.657768|5.806995|0.098100|5.032845|0.057274|0.055048|0.058137|0.071909|0.095113|0.152717|0.180792|0.305107|0.500000| |1.887825|2.887024|2.432894|2.545886|2.981300|3.370763|3.100465|2.637425|4.173605|2.084820|3.348490|29.417275|6.462540|6.972381|8.392837|7.182826|6.866542|0.143783|8.886006|17.738651|9.007939|5.677162|4.970973|5.666786|31.365973|5.258067|3.888075|3.273584|2.689686|2.507247|2.707785|3.365614|5.058628|0.091639|5.080762|0.050185|0.048715|0.053607|0.064598|0.083437|0.089147|0.197261|0.253589|0.145306|0.500000| |1.680119|2.485330|2.046439|2.177418|2.465064|2.594355|2.369238|2.122310|3.408122|1.766307|2.877601|21.146111|4.650927|5.446126|5.084693|3.840578|4.060821|0.097694|5.616247|8.932307|17.733780|8.914641|5.654304|4.974358|27.433840|3.460186|2.776881|2.418928|2.082971|1.988357|2.144006|2.549288|3.869497|0.073911|3.602675|0.044912|0.043520|0.048475|0.057302|0.071069|0.065846|0.121229|0.117411|0.088205|0.218390|0.500000| |1.514246|2.202356|1.806461|1.958610|2.217276|2.267195|2.031160|1.836340|2.944609|1.547185|2.530355|18.694855|4.183400|5.129346|4.078635|3.054413|3.522425|0.091041|4.908590|5.647435|8.907248|17.736403|8.936965|5.660509|31.779135|3.093521|2.560223|2.265015|1.975843|1.892494|2.029219|2.373907|3.561230|0.068743|3.204231|0.041189|0.039176|0.043563|0.052568|0.065931|0.055814|0.093712|0.086230|0.072920|0.124700|0.214088|0.500000| |1.501793|2.193347|1.816211|1.987701|2.297299|2.364541|2.080665|1.852723|2.945009|1.537863|2.504509|20.482000|4.700303|5.877423|4.206822|3.213141|4.081889|0.112719|5.616975|4.971850|5.653041|8.897571|17.754344|8.956050|54.902007|3.612412|3.015363|2.680361|2.312677|2.188512|2.328962|2.739348|4.010284|0.075890|3.580428|0.041408|0.038717|0.042640|0.053165|0.069462|0.057336|0.092658|0.085197|0.078033|0.107879|0.124085|0.214682|0.500000| |1.892970|2.952653|2.512934|2.581719|3.090479|3.758877|3.533654|2.844640|4.492903|2.174472|3.477779|37.452727|13.776613|8.107057|6.520157|5.757635|6.237870|0.210394|4.243355|3.398061|2.770880|2.639559|2.974094|3.790773|34.368777|6.568602|8.694554|17.736193|9.007704|5.583173|4.808324|5.487569|5.829990|0.098011|4.426009|0.052326|0.048973|0.050889|0.064090|0.084773|0.108685|0.110038|0.125457|0.196644|0.093268|0.068398|0.063959|0.075856|0.500000| |1.632826|2.501595|2.046778|2.052809|2.323037|2.687955|2.667360|2.289315|3.795493|1.875667|3.080001|23.023758|7.472975|5.224777|4.102456|3.432511|3.585564|0.108508|2.833436|2.427513|2.091011|2.026062|2.240024|2.667483|24.390810|4.106284|5.631160|9.049656|17.757867|8.777487|5.583802|4.928910|5.019531|0.089905|3.356677|0.045411|0.043024|0.043505|0.052018|0.063254|0.081714|0.073403|0.084069|0.111854|0.067178|0.053064|0.050665|0.059043|0.215331|0.500000| |1.377420|2.078876|1.666631|1.663476|1.843411|2.082976|2.086118|1.841321|3.119859|1.567444|2.618068|17.300287|5.144231|4.018964|3.293795|2.816440|2.999062|0.085038|2.503735|2.204585|1.937537|1.883734|2.057313|2.384703|21.332097|3.686089|4.965423|5.655382|8.807009|17.720760|9.090549|5.708734|5.715166|0.108459|3.400321|0.038052|0.036681|0.037029|0.042741|0.050438|0.063440|0.060827|0.073087|0.088016|0.061097|0.049684|0.047628|0.054618|0.123965|0.215789|0.500000| |1.299049|1.952022|1.563867|1.568654|1.740585|1.956147|1.943830|1.718194|2.907034|1.466791|2.453313|16.372996|4.639570|3.844645|3.299955|2.927998|3.223974|0.086276|2.776476|2.473738|2.178129|2.107265|2.283288|2.630469|22.715906|4.291898|5.497211|4.809756|5.519255|8.937750|17.753750|8.761632|9.232729|0.192488|4.542752|0.035597|0.034596|0.035332|0.040463|0.047928|0.058828|0.062094|0.079012|0.088100|0.068422|0.055827|0.053128|0.060105|0.105103|0.123134|0.216755|0.500000| |1.466824|2.203725|1.812467|1.882798|2.162738|2.412481|2.261328|1.956676|3.184755|1.609609|2.639230|21.559971|5.502531|5.323891|4.824865|4.577707|6.374080|0.144785|6.687308|5.503940|4.571139|4.383570|4.930359|6.169563|43.443278|8.880968|6.241707|4.304745|3.575098|3.617176|4.404867|6.336688|12.358819|0.206442|17.571726|0.039908|0.038380|0.040817|0.048630|0.061338|0.066418|0.096095|0.127474|0.115949|0.136301|0.106933|0.101439|0.117973|0.107738|0.083403|0.084500|0.110795|0.500000| |1.545387|2.347875|1.926944|1.964308|2.241879|2.558485|2.468617|2.122057|3.485352|1.739346|2.854072|22.445054|5.751619|5.235472|5.362994|5.465483|6.412579|0.134635|6.005781|5.715547|4.439997|3.829110|3.914065|4.713036|31.858243|8.851462|6.203546|4.280387|3.553107|3.592308|4.372493|6.289071|12.331677|0.204428|17.547205|0.041604|0.040591|0.042943|0.050164|0.062131|0.074178|0.104726|0.170354|0.139495|0.163764|0.109749|0.089962|0.092635|0.107380|0.082957|0.083966|0.110060|0.301001|0.500000| 2238.119963 -12601.235643 4682.628288 -237.766101 -5918.253493 3677.649823 -2240.603670 2.001110 40DC680000000001 4520631ED5A8D71E 44A0B6B0470C137F 42600DC86BA00003 37C16C2614EA0801 4488CA31C205C6DA