Version2.1 2021-01-15T03:39:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2NC(=O)CNS(=O)(=O)c4ccccc4)Cl C39708165 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2NC(=O)CNS(=O)(=O)c4ccccc4)Cl C01[X(C23H19Cl1N3O4S1)] 147 C1 526 O=C(N[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl)CNS(=O)(=O)c1ccccc1 O=C(N[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl)CNS(=O)(=O)c1ccccc1 ClC1=CC2=C([C@H](NC(=O)CN[S](=O)(=O)c3ccccc3)C(=O)[NH+]=C2C=C1)c4ccccc4 InChIKey=LVMBCQOABZNGGR-QFIPXVFZSA-O InChI=1S/C23H18ClN3O4S/c24-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)22(23(29)26-19)27-20(28)14-25-32(30,31)17-9-5-2-6-10-17/h1-13,22,25H,14H2,(H,27,28)/p+1/t22-/m0/s1 InChI=1/C23H18ClN3O4S/c24-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)22(23(29)26-19)27-20(28)14-25-32(30,31)17-9-5-2-6-10-17/h1-13,22,25H,14H2,(H,27,28)/p+1/t22-/m0/s1/fC23H19ClN3O4S/h26-27H/q+1 c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2NC(=O)CNS(=O)(=O)c4ccccc4)Cl C01[X(C23H19Cl1N3O4S1)] 147 C01 526 O=C(N[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl)CNS(=O)(=O)c1ccccc1 O=C(N[C@@H]1C(=O)N[C]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[CH]=[C]([CH][CH]2)Cl)CN[S@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1 [O][S](=O)(NCC(=O)N[C@H]1[C]([C]2[CH][CH][CH][CH][CH]2)[C]3C=C(Cl)[CH][CH][C]3NC1=O)[C]4[CH][CH][CH][CH][CH]4 InChIKey=OMNXTLKFPAHUMU-QFIPXVFZSA-N InChI=1S/C23H19ClN3O4S/c24-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)22(23(29)26-19)27-20(28)14-25-32(30,31)17-9-5-2-6-10-17/h1-13,22H,14H2,(H,26,29)(H,27,28)(H,25,30,31)/t22-/m0/s1 InChI=1/C23H19ClN3O4S/c24-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)22(23(29)26-19)27-20(28)14-25-32(30,31)17-9-5-2-6-10-17/h1-13,22H,14H2,(H,26,29)(H,27,28)(H,25,30,31)/t22-/m0/s1/f/h25-27H 3482.2756600482 -2201.5552143 1-A 19575.6334 121 405 526 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14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 6849.5274 31274.4923 35326.6080 0.99999 0.00217 -0.00354 -0.00216 1.00000 0.00129 0.00354 -0.00128 0.99999 1 0.01265 0.00277 0.00245 0.26348 0.05771 0.05109 17.09 20.14 32.61 37.60 53.30 76.47 86.84 102.21 114.14 125.58 144.23 179.45 235.37 245.91 270.20 288.49 300.90 328.26 361.38 380.86 450.58 465.52 492.14 499.41 507.92 515.91 536.67 563.08 610.43 631.51 643.44 646.35 716.90 726.28 742.04 777.95 801.44 824.04 829.30 849.14 917.50 927.24 936.79 957.99 965.11 967.69 970.76 1014.95 1024.69 1065.36 1082.97 1093.45 1110.40 1121.79 1134.47 1181.27 1218.25 1230.96 1233.71 1292.83 1344.57 1347.79 1355.14 1381.34 1381.52 1425.85 1504.00 1512.78 1531.48 1538.75 1564.69 1566.61 1572.18 1602.83 1604.93 1612.02 1618.15 1620.21 1643.92 1645.38 1653.62 1654.31 1705.83 1708.76 1715.91 1721.58 1735.39 1763.26 1770.42 1770.89 1812.34 1829.34 1876.39 1876.95 1882.32 1906.47 1927.33 1937.21 1941.48 1953.15 2009.68 2034.53 2050.13 2096.02 2099.95 2115.05 2116.22 2133.87 2189.11 2199.03 2275.16 2314.82 2319.25 2329.29 2334.38 2347.61 2376.93 2384.52 2393.35 2443.67 2508.21 2545.58 2567.55 2575.35 2579.64 2603.15 2866.21 2959.07 4476.70 4692.63 4768.73 4856.34 4861.63 4870.30 4874.26 4884.63 4885.49 4887.95 4900.10 4903.89 4908.08 4911.23 4917.48 4965.98 5445.63 5479.13 5498.10 0.417943 0.443534 0.444479 0.357309 -2201.137271 -2201.111680 -2201.110736 -2201.197905 2.923663D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2NC(=O)CNS(=O)(=O)c4ccccc4)Cl C39708165 RHF 6-31G(d) (6D,10F) C1 468.078481 |X|Y|Z| 55.406856 30.151644 124.885849 59.310180 27 6 7 16 23 3 1 |36.858105| |13.741690|36.858105| |7.947951|13.785264|36.858105| |6.876697|7.923916|13.652113|36.858105| |7.938273|6.851328|7.886053|13.656511|36.858105| |13.732440|7.919248|6.861537|7.933286|13.785764|36.858105| |4.490097|5.075411|7.659410|12.937507|7.677787|5.083194|36.858105| |3.715173|4.262957|6.037329|7.582701|5.326302|3.999147|13.723808|36.858105| |3.781728|4.445347|6.029677|6.437680|4.763604|3.876533|7.684351|13.226516|36.858105| |3.036766|3.483753|4.326284|4.423921|3.581220|3.070683|5.147842|7.853201|14.135012|36.858105| |2.565724|2.878087|3.513749|3.701920|3.085577|2.636119|4.557956|6.823399|7.959382|13.425573|36.858105| |2.528444|2.805323|3.477740|3.837397|3.194815|2.655751|5.128841|7.768272|6.790053|7.835345|13.961169|36.858105| |2.923556|3.250343|4.219343|4.994332|3.986560|3.144956|7.809776|13.286356|7.736704|6.786569|7.960721|13.592731|36.858105| |2.700593|2.922279|3.677411|4.444700|3.753888|2.960625|6.764556|7.859746|5.138060|4.583441|5.264850|8.014537|14.086863|53.358707| |2.369766|2.534746|3.085374|3.611621|3.170582|2.581757|5.002184|5.742620|4.251195|4.046139|4.881440|7.459970|9.360365|25.903820|0.500000| |2.915522|3.082966|3.858110|4.926839|4.313472|3.296651|7.496196|6.654870|4.440990|3.763827|3.968374|5.184736|7.887890|18.730280|0.261530|36.858105| |2.600986|2.679131|3.205132|3.974448|3.731356|2.958893|5.298314|4.756727|3.519420|3.097574|3.287638|4.149526|5.504069|11.541070|0.216838|16.132890|73.516695| |3.694590|3.983419|5.290263|7.390770|5.916971|4.220582|12.544313|7.652517|4.959268|3.880312|3.773680|4.526750|6.771904|10.691302|0.159167|12.583054|14.184466|36.858105| |3.507189|3.942498|5.265527|6.413015|4.924870|3.783241|9.394404|6.796733|4.668313|3.753243|3.685746|4.390869|6.250347|9.559410|0.148219|9.151169|11.506331|17.365040|0.500000| |3.817848|3.860394|4.710195|6.456394|6.285917|4.570233|7.549216|5.078883|3.815820|3.090623|2.973443|3.411201|4.552985|7.092324|0.119325|7.875052|12.483806|13.323635|0.257230|53.358707| |3.909054|3.983545|4.646467|5.650505|5.475105|4.435557|5.724455|4.120907|3.308353|2.730357|2.604734|2.906299|3.682159|5.504723|0.096208|5.374436|8.876245|7.982456|0.218126|18.829190|36.858105| |4.144345|4.504413|5.356062|5.902916|5.180530|4.368259|5.738357|4.205422|3.445853|2.831269|2.667433|2.930861|3.669353|5.257549|0.091515|4.762085|7.508952|7.115730|0.231374|11.544880|15.957946|73.516695| |3.374465|3.273762|3.540249|4.089025|4.315270|3.826150|4.007107|3.137748|2.643928|2.256444|2.172131|2.392858|2.899791|4.347349|0.079535|4.075696|7.338801|5.068926|0.136623|10.492383|12.510145|14.252604|36.858105| |2.853643|2.844317|3.038412|3.314886|3.344931|3.070893|3.305265|2.717877|2.331459|2.035504|1.982988|2.178674|2.575944|3.862196|0.072169|3.474724|6.311833|4.085994|0.118204|7.225237|7.755542|11.891441|13.160845|53.358707| |2.405332|2.452310|2.682600|2.925587|2.856298|2.570301|3.093116|2.638220|2.237955|1.991562|1.990106|2.227396|2.612850|4.050576|0.077402|3.631416|6.850156|3.953926|0.117671|6.457277|5.937713|9.456963|7.185193|15.625033|388.023441| |2.235327|2.318756|2.510524|2.635273|2.522171|2.317786|2.755767|2.411081|2.087557|1.880596|1.880540|2.081022|2.390198|3.620363|0.069689|3.091571|5.647323|3.362021|0.103724|5.115924|4.644728|8.296157|5.117756|10.548823|94.966670|73.516695| |2.493133|2.569157|2.910466|3.282030|3.136703|2.708969|3.674375|3.111524|2.544723|2.250958|2.280511|2.622688|3.159973|5.139066|0.097547|4.874058|9.515892|5.107148|0.152160|8.245238|6.846697|10.259259|6.852282|10.375196|94.107299|13.578812|73.516695| |2.077667|2.070653|2.219158|2.427551|2.446181|2.241346|2.546427|2.227573|1.925564|1.740705|1.749971|1.946510|2.233735|3.458167|0.067843|3.038673|5.969886|3.134470|0.088764|5.074358|4.219198|6.587382|5.368922|9.574550|76.834371|12.938419|13.068594|36.858105| |1.922005|1.905376|2.001404|2.145496|2.175731|2.044955|2.201435|1.947918|1.719116|1.565259|1.565084|1.715447|1.937224|2.931668|0.057695|2.502688|4.803490|2.606313|0.074043|4.130849|3.456128|5.615955|4.366916|7.846157|49.785959|11.075626|8.766768|13.705864|36.858105| |1.729536|1.701696|1.775432|1.903281|1.947600|1.844143|1.951378|1.750897|1.560574|1.433635|1.438066|1.569560|1.751461|2.640652|0.052548|2.223094|4.300073|2.269722|0.063559|3.544799|2.853998|4.639908|3.498150|5.693093|33.827641|7.711515|6.805118|7.980531|13.801159|36.858105| |1.669526|1.637780|1.719816|1.865692|1.917563|1.799193|1.936110|1.749193|1.553883|1.433313|1.447692|1.588744|1.769130|2.693964|0.054160|2.271583|4.489844|2.260961|0.062364|3.517147|2.729116|4.364798|3.274156|4.993844|30.023808|6.558847|6.590448|6.929825|7.941784|13.708556|36.858105| |1.767557|1.738530|1.851338|2.040860|2.093033|1.927030|2.156668|1.941960|1.700419|1.563653|1.589519|1.765980|1.984905|3.082333|0.062227|2.646127|5.387128|2.577550|0.070371|4.040110|3.057292|4.773641|3.631617|5.355894|33.746408|6.888899|7.922765|7.978857|6.845860|7.910115|13.767733|36.858105| |1.976211|1.959175|2.114359|2.351906|2.387634|2.161966|2.514248|2.225595|1.914230|1.741268|1.768689|1.985056|2.272558|3.583635|0.071486|3.168432|6.514838|3.113542|0.085674|4.994882|3.844692|5.866801|4.644595|7.036367|49.660115|8.983230|11.720814|13.757674|7.868998|6.844818|7.939923|13.735677|36.858105| |2.799957|3.176672|3.641306|3.510771|3.006220|2.741302|3.687724|4.722790|7.086794|11.026489|7.019965|4.767270|4.202408|4.409221|0.082743|2.816087|4.313611|2.929347|0.079591|3.376320|2.264305|4.192377|1.930925|2.400092|12.175424|2.909294|3.356719|1.518430|1.386928|1.280552|1.276657|1.376497|1.512830|448.794386| |17.732593|8.922459|5.654433|4.955108|5.650788|8.918963|3.582875|3.083372|3.177187|2.653195|2.270953|2.224271|2.514158|3.190178|0.058076|2.510481|4.057587|3.072171|0.081989|4.363827|3.332247|6.244062|3.014242|3.555865|15.669441|3.680588|3.988627|1.935016|1.817219|1.647835|1.585380|1.660983|1.836105|20.264085|0.500000| |8.903615|17.740941|8.946520|5.642152|4.942824|5.636836|4.128462|3.670777|3.927484|3.228592|2.686065|2.582130|2.905527|3.558131|0.063935|2.707905|4.230421|3.379149|0.095596|4.430650|3.420748|6.977655|2.893537|3.544148|16.154469|3.901769|4.172582|1.927196|1.794451|1.607277|1.539292|1.620246|1.813835|24.582365|0.214834|0.500000| |5.654148|8.943389|17.727507|8.866987|5.617495|4.947046|7.050185|6.269818|6.441707|4.720059|3.821166|3.738728|4.454943|5.147418|0.088203|3.807935|5.562142|5.053341|0.150119|5.792676|4.239067|8.988237|3.241433|3.929366|18.679933|4.463028|5.091363|2.155246|1.945384|1.723459|1.666859|1.792730|2.048846|31.469452|0.124386|0.216237|0.500000| |5.651934|4.943840|5.618261|8.868964|17.756910|8.945590|7.071637|5.054044|4.339069|3.373008|3.006356|3.188223|4.008219|5.351141|0.092920|4.695237|7.431078|6.119957|0.132815|9.494282|5.485264|8.480239|4.486741|4.604297|20.793565|4.482105|5.807442|2.558126|2.249526|2.027705|2.023709|2.236715|2.549846|22.545643|0.124373|0.107405|0.123553|0.500000| |8.905793|5.638280|4.947674|5.645818|8.947176|17.736741|4.134177|3.381694|3.281358|2.696225|2.360884|2.384159|2.775082|3.623778|0.065674|2.972600|4.886507|3.637297|0.090341|5.529576|3.944014|6.676554|3.634914|3.977649|17.341007|3.890163|4.512528|2.184235|2.011045|1.833864|1.796391|1.914806|2.121244|19.680829|0.214955|0.124002|0.107450|0.216220|0.500000| |4.547155|5.498406|7.435368|7.284003|5.366511|4.514392|7.018307|8.774268|17.808387|9.075841|5.653870|4.916286|5.554710|5.664300|0.097668|3.858690|5.605752|4.518583|0.118190|5.022715|3.286466|6.145922|2.649385|3.160633|15.492756|3.621874|4.318111|1.878221|1.691595|1.535884|1.520895|1.651407|1.852000|53.902966|0.104108|0.132197|0.208250|0.128265|0.103336|0.500000| |2.272842|2.523389|2.978020|3.076234|2.642072|2.315731|3.626285|4.927970|5.681043|8.848597|17.737713|9.023216|5.659003|5.782693|0.115130|3.316071|5.070444|3.127858|0.085692|3.476514|2.276689|4.142000|1.939067|2.438397|12.855409|3.062801|3.642517|1.608655|1.449896|1.341113|1.352063|1.477436|1.628819|54.067700|0.056813|0.066535|0.089576|0.071807|0.058418|0.124772|0.500000| |2.228686|2.438699|2.941182|3.219981|2.769443|2.341711|4.157433|5.559768|4.911126|5.595443|8.983514|17.743795|8.869752|9.932556|0.223878|4.771935|7.177168|3.957259|0.107969|4.208476|2.663484|4.734659|2.241002|2.816913|15.339022|3.597236|4.524745|1.908772|1.682378|1.548285|1.576747|1.757504|1.964523|31.642018|0.055184|0.063000|0.087185|0.077803|0.059292|0.106944|0.217223|0.500000| |3.280188|3.247909|3.815634|4.996086|5.130628|3.930491|5.850196|4.389651|3.376481|2.827027|2.783686|3.226995|4.199323|6.876836|0.120825|7.918360|15.086032|9.334153|0.192946|25.944928|9.424429|11.028142|7.350688|7.025350|34.625109|6.593624|11.513085|4.048892|3.207748|2.781595|2.825241|3.342493|4.185861|18.414050|0.078624|0.077690|0.097340|0.167703|0.101525|0.089766|0.067286|0.083269|0.500000| |3.045808|2.914938|3.156650|3.723997|4.029062|3.534343|3.766972|3.012120|2.530449|2.182026|2.124663|2.359398|2.848767|4.363427|0.081044|4.162292|7.926892|4.823888|0.123965|10.068495|8.756914|10.416955|17.624281|12.485489|47.553090|8.153907|12.152078|5.829763|4.542129|3.744837|3.645935|4.205370|5.463149|14.978806|0.076165|0.071674|0.080459|0.122741|0.095830|0.069770|0.052873|0.061963|0.232621|0.500000| |3.726467|3.476369|3.596159|4.074211|4.524414|4.250475|3.743995|2.947467|2.555545|2.176842|2.063348|2.229825|2.665061|3.875809|0.071070|3.506540|6.197851|4.368074|0.116535|8.470029|8.978909|12.272161|17.590352|12.607020|38.027286|7.553848|8.788892|4.403673|3.878001|3.213562|2.984491|3.200147|3.859184|15.204803|0.093662|0.085045|0.089295|0.128128|0.114703|0.072638|0.051366|0.057687|0.160510|0.303088|0.500000| |2.944236|2.981973|3.146473|3.310299|3.273740|3.069557|3.229086|2.671067|2.323385|2.028723|1.961513|2.132220|2.501688|3.672206|0.068372|3.213788|5.666722|3.849759|0.115106|6.439118|7.008429|12.628851|9.208017|25.861194|61.496888|13.933852|10.919979|5.510801|4.953618|3.695447|3.198850|3.333158|4.171698|14.213720|0.075295|0.076896|0.083841|0.089130|0.080169|0.064784|0.049307|0.056022|0.121989|0.179909|0.221960|0.500000| |1.949501|1.941127|2.021878|2.133549|2.151267|2.045521|2.160958|1.910577|1.698843|1.545372|1.536018|1.671274|1.882212|2.811178|0.054982|2.375457|4.459750|2.523144|0.072699|3.963351|3.409143|5.719951|4.270409|8.110790|47.528852|12.215682|8.053312|8.890053|17.745200|8.912803|5.642114|4.940220|5.619398|11.051117|0.051462|0.051169|0.054768|0.060882|0.055662|0.046692|0.039555|0.045334|0.083209|0.116546|0.108135|0.152678|0.500000| |1.629985|1.601462|1.654912|1.755289|1.797636|1.723115|1.782921|1.609918|1.450235|1.337824|1.338191|1.449109|1.604061|2.390957|0.047604|1.986044|3.793275|2.037759|0.057211|3.145068|2.534509|4.194099|3.057228|4.925516|27.929092|6.718232|5.702545|5.663795|8.945890|17.735657|8.896680|5.635699|4.938814|9.676133|0.043495|0.042308|0.044686|0.051630|0.047765|0.039814|0.034812|0.039696|0.067634|0.088963|0.080198|0.092123|0.214927|0.500000| |1.543307|1.509687|1.576692|1.703389|1.755911|1.659160|1.761855|1.607062|1.440351|1.336986|1.351592|1.475605|1.627705|2.461053|0.049753|2.047279|4.028233|2.025802|0.055664|3.109930|2.382667|3.846409|2.800110|4.165625|24.248121|5.457380|5.478217|4.982054|5.653500|8.916493|17.725245|8.933547|5.649513|9.627696|0.040939|0.039555|0.042468|0.051468|0.046265|0.039209|0.035244|0.040799|0.069061|0.085931|0.072362|0.075774|0.124157|0.214991|0.500000| |1.687705|1.657174|1.768174|1.958408|2.013283|1.847836|2.084709|1.898140|1.665363|1.540937|1.575746|1.754269|1.958791|3.053489|0.062377|2.599783|5.368228|2.473307|0.066733|3.817973|2.799123|4.373867|3.219142|4.550472|27.860380|5.805206|6.951183|5.664878|4.939150|5.633026|8.915169|17.732797|8.924010|10.896898|0.044059|0.042862|0.047565|0.060241|0.051182|0.044756|0.040819|0.048802|0.088637|0.104024|0.079732|0.079989|0.107330|0.123998|0.215224|0.500000| |2.052253|2.044720|2.242235|2.536251|2.556554|2.266116|2.781371|2.460147|2.080275|1.887868|1.933099|2.201942|2.549877|4.129059|0.082753|3.744575|8.059789|3.549005|0.096324|5.677804|4.161532|6.214747|4.758667|6.713806|47.365450|8.403747|13.737011|8.921874|5.621887|4.941024|5.641623|8.880471|17.760746|12.997641|0.052439|0.052202|0.060415|0.076739|0.061336|0.055352|0.049185|0.060724|0.137615|0.159125|0.107141|0.111039|0.123943|0.107347|0.124064|0.214145|0.500000| 2199.008324 -12119.723493 4468.656179 -231.772174 -5683.831164 3482.275911 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