Version2.4 2021-05-20T01:17:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)S(=O)(=O)c1cccc2c1cc3c(n2)c4c(n(c3=O)Cl)C(=O)C[C@@H](N4)Br C39454192 RHF 6-31G(d) (6D,7F) CC(C)S(=O)(=O)c1cccc2c1cc3c(n2)c4c(n(c3=O)Cl)C(=O)C[C@@H](N4)Br C01[X(C18H15Br1Cl1N3O4S1)] 123 C1 473 Br[C@H]1CC(=O)c2c(N1)c1nc3cccc(c3cc1c(=O)n2Cl)S(=O)(=O)C(C)C Br[C@H]1CC(=O)c2c(N1)c1nc3cccc(c3cc1c(=O)n2Cl)S(=O)(=O)C(C)C CC(C)[S](=O)(=O)c1cccc2nc3C4=C(N(Cl)C(=O)c3cc12)C(=O)C[C@H](Br)N4 InChIKey=VPBLQRNWZONZMD-CQSZACIVSA-N InChI=1S/C18H15BrClN3O4S/c1-8(2)28(26,27)13-5-3-4-11-9(13)6-10-15(21-11)16-17(23(20)18(10)25)12(24)7-14(19)22-16/h3-6,8,14,22H,7H2,1-2H3/t14-/m1/s1 InChI=1/C18H15BrClN3O4S/c1-8(2)28(26,27)13-5-3-4-11-9(13)6-10-15(21-11)16-17(23(20)18(10)25)12(24)7-14(19)22-16/h3-6,8,14,22H,7H2,1-2H3/t14-/m1/s1 CC(C)S(=O)(=O)c1cccc2c1cc3c(n2)c4c(n(c3=O)Cl)C(=O)C[C@@H](N4)Br C01[X(C18H15Br1Cl1N3O4S1)] 123 C01 473 Br[C@H]1CC(=O)c2c(N1)c1nc3cccc(c3cc1c(=O)n2Cl)S(=O)(=O)C(C)C CC([S]([O])([O])[C]1=[CH][CH]=[CH][C]2[C]1[CH][C]1[C]([N]2)C2=C(N(C1=O)Cl)C(=O)C[C@@H](N2)Br)C CC(C)[S]([O])([O])C1=CC=C[C]2[N][C]3[C]([CH][C]12)C(=O)N(Cl)C4=C3N[C@@H](Br)CC4=O InChIKey=VPBLQRNWZONZMD-CQSZACIVSA-N InChI=1S/C18H15BrClN3O4S/c1-8(2)28(26,27)13-5-3-4-11-9(13)6-10-15(21-11)16-17(23(20)18(10)25)12(24)7-14(19)22-16/h3-6,8,14,22H,7H2,1-2H3/t14-/m1/s1 InChI=1/C18H15BrClN3O4S/c1-8(2)28(26,27)13-5-3-4-11-9(13)6-10-15(21-11)16-17(23(20)18(10)25)12(24)7-14(19)22-16/h3-6,8,14,22H,7H2,1-2H3/t14-/m1/s1 3543.9980157032 -4579.9585388 1-A 16238.2127 122 351 473 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05516 -104.86210 -92.19316 -64.46719 -58.60592 -58.60437 -58.60435 -20.57177 -20.55963 -20.55732 -20.55478 -15.67182 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-0.36082 -0.31993 |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|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|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|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| 0.01679 0.04318 0.10249 0.13093 0.13956 0.14845 0.19237 0.20583 0.21408 0.21882 0.22294 0.24148 0.25298 0.25940 0.26745 0.27421 0.28166 0.28353 0.29035 0.29121 0.30266 0.30997 0.31310 0.32639 0.32834 0.33692 0.34205 0.34333 0.34853 0.35967 0.36487 0.36939 0.38966 0.39509 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2.85173 2.86118 2.87068 2.87570 2.90092 2.90518 2.92726 2.94436 2.97047 2.97172 2.97877 2.98684 3.00915 3.02552 3.03203 3.05634 3.06695 3.08051 3.08632 3.10295 3.13944 3.14670 3.16726 3.18170 3.23004 3.25189 3.27519 3.29035 3.34328 3.37861 3.38922 3.42221 3.45878 3.49609 3.60305 3.71918 3.83707 3.89981 4.31850 4.37363 4.42104 4.44346 4.45598 4.48491 4.49488 4.52039 4.53962 4.54974 4.55693 4.62711 4.63236 4.67047 4.70064 4.72010 4.75908 4.76389 4.78583 4.81982 4.87018 4.93770 4.97760 5.04735 5.11765 5.17957 5.25961 9.31795 75.04819 9.16254 0.2027 -7.8524 2.0433 8.1164 |XX|YY|ZZ|XY|XZ|YZ| -203.4310 -189.2266 -189.7269 4.0393 26.9082 13.5375 |XX|YY|ZZ|XY|XZ|YZ| -9.3028 4.9016 4.4013 4.0393 26.9082 13.5375 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -231.6358 -117.1674 55.9670 8.1185 -76.3201 84.8356 -38.4702 0.9989 18.6883 -9.6972 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -16024.8167 -3651.5879 -1192.2110 476.3201 512.0734 57.1425 46.8061 -149.9649 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0.7830 0.5278 0.8296 0.3636 0.4636 0.5035 0.3634 0.2571 0.0743 0.5689 0.8455 0.8312 0.8531 0.8479 0.6505 0.4085 0.6804 0.4191 0.3339 0.4246 0.2226 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 6 6 6 16 8 8 6 6 6 6 6 6 6 6 6 7 6 6 7 6 8 17 6 8 6 6 1 7 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 34.96885 12.00000 15.99491 12.00000 12.00000 1.00783 14.00307 78.91834 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 7268.5308 25237.5826 29211.4642 0.99972 -0.00479 0.02324 0.00402 0.99944 0.03319 -0.02338 -0.03308 0.99918 1 0.01192 0.00343 0.00297 0.24830 0.07151 0.06178 28.54 47.73 61.62 69.46 78.03 86.98 107.49 132.21 153.38 172.98 243.54 250.90 292.23 327.50 342.29 351.45 377.36 391.22 405.81 431.31 436.07 451.45 463.99 478.11 507.03 527.16 550.65 584.27 624.91 646.54 670.29 695.18 718.24 766.15 800.88 813.41 817.37 833.18 886.08 895.27 901.58 944.12 969.16 987.30 1017.56 1034.76 1073.80 1094.19 1136.60 1149.26 1216.74 1257.76 1266.42 1326.07 1342.49 1356.82 1370.16 1448.23 1482.32 1512.79 1515.36 1534.45 1553.28 1559.30 1597.14 1616.62 1641.08 1686.21 1698.77 1748.77 1752.93 1762.90 1790.38 1812.07 1866.13 1880.68 1883.45 1915.79 1927.28 1959.43 1988.64 2023.65 2042.54 2095.19 2099.30 2110.21 2113.74 2123.50 2159.98 2189.83 2221.64 2238.67 2255.50 2268.54 2292.43 2343.86 2347.52 2354.57 2367.18 2384.63 2386.42 2454.90 2545.50 2586.86 2624.80 2658.13 2829.69 2885.60 4624.36 4637.84 4645.46 4687.09 4731.85 4741.99 4763.60 4782.40 4792.59 4858.90 4873.60 4906.31 4930.01 4967.63 5524.18 0.338167 0.361527 0.362471 0.282947 -4579.620372 -4579.597012 -4579.596068 -4579.675592 2.667248D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE CC(C)S(=O)(=O)c1cccc2c1cc3c(n2)c4c(n(c3=O)Cl)C(=O)C[C@@H](N4)Br C39454192 RHF 6-31G(d) (6D,10F) C1 482.965517 |X|Y|Z| 55.054592 31.749931 110.453208 57.796946 18 6 7 15 3 |36.858105| |12.468523|36.858105| |7.491835|12.425798|36.858105| |6.901399|10.566993|7.052973|388.023441| |4.813883|7.248751|6.278886|94.182726|73.516695| |6.241113|7.245193|5.957104|94.197977|13.619022|73.516695| |5.752779|6.648327|4.529569|75.817457|12.955867|13.028165|36.858105| |5.114648|5.075590|3.743613|50.471361|9.110070|11.996770|14.044063|36.858105| |3.971454|3.834703|2.981116|33.602746|6.870875|7.998499|7.893935|13.407869|36.858105| |3.545352|3.537709|2.777916|29.586675|6.466828|6.601381|6.816630|7.922006|14.101028|36.858105| |3.731666|3.967774|3.061163|32.911792|7.523240|6.732245|7.807863|6.825635|7.905324|13.370557|36.858105| |4.599904|5.361157|3.890648|47.831307|10.785052|8.594591|13.260638|7.843823|6.764605|7.752915|13.482068|36.858105| |4.165982|5.232770|4.018658|41.865643|11.181383|7.373616|7.527637|5.081265|4.509024|5.119572|7.917541|13.496476|36.858105| |3.331320|3.914338|3.216899|29.438515|7.877658|5.689812|5.079533|3.949039|3.820468|4.596205|7.002788|7.944220|13.945307|36.858105| |2.979758|3.287312|2.713746|24.964048|6.349345|5.093419|4.569660|3.862875|4.067664|5.353118|8.369111|6.958819|7.977615|13.534005|36.858105| |3.095516|3.293918|2.662480|25.790390|6.239217|5.385618|5.152618|4.607789|5.284060|8.055449|14.165345|7.867146|6.849063|7.997448|14.669452|53.358707| |2.459520|2.666079|2.293033|19.758554|5.085819|4.179744|3.381816|2.997631|3.188983|4.018938|5.265345|4.533645|5.130614|7.733894|13.001102|10.901942|36.858105| |2.293119|2.520523|2.228664|18.292083|4.827290|3.872895|2.961953|2.600769|2.677439|3.202074|4.043712|3.806118|4.568289|6.792668|7.821530|7.211048|14.181208|36.858105| |2.463968|2.793183|2.498325|19.899986|5.399939|4.123797|3.097254|2.633277|2.609447|3.023312|3.867835|3.959439|5.194300|7.889318|6.794780|6.323076|7.946879|13.455452|53.358707| |2.929862|3.464274|3.034923|24.712712|6.870794|4.907382|3.816974|3.085533|2.955324|3.386534|4.534041|5.068592|7.734916|12.832540|7.547656|6.953326|6.619345|7.711101|18.787061|36.858105| |3.029467|3.708863|3.371567|25.566929|7.358779|5.032554|3.659793|2.932131|2.721778|2.996984|3.850145|4.537104|6.816001|8.123594|5.284991|5.501185|4.683171|5.346733|11.456633|15.980923|73.516695| |2.201653|2.469879|2.295063|17.004968|4.602044|3.602230|2.526040|2.190466|2.151070|2.412534|2.924468|3.032546|3.784825|4.845318|4.293188|4.532524|4.887096|7.089069|15.265769|7.344240|12.053665|448.794386| |1.945711|2.107147|1.905262|15.293417|4.028725|3.324768|2.424206|2.190150|2.272354|2.663011|3.167252|2.963892|3.385542|4.464422|5.037637|5.402739|7.837166|12.795202|10.279312|5.012396|7.091784|49.086567|36.858105| |1.808594|1.968443|1.813775|14.210645|3.786616|3.108429|2.192177|1.980616|2.025935|2.319282|2.715635|2.616227|3.007563|3.810357|4.002503|4.423027|5.412111|8.042260|8.986414|4.503067|6.768887|52.685429|16.020310|73.516695| |1.812831|1.923660|1.732317|14.078870|3.640141|3.115954|2.267205|2.105345|2.241259|2.650549|3.037398|2.729626|2.956496|3.715510|4.475091|5.238089|6.793544|7.465032|6.706315|3.800477|5.560200|33.328754|12.532438|14.419052|36.858105| |1.948199|2.034933|1.798398|14.899001|3.766370|3.300887|2.473969|2.328038|2.546112|3.103383|3.527025|3.013838|3.149557|3.934395|5.169366|6.389062|7.977583|6.747573|6.137128|3.727320|5.401232|29.237517|7.485850|9.322458|12.606249|36.858105| |1.820846|1.881652|1.669328|13.866977|3.480521|3.118514|2.302031|2.211829|2.453260|2.969281|3.235753|2.740216|2.784021|3.334483|4.275673|5.662219|5.780711|4.934915|4.920351|3.118363|4.650071|24.310819|5.474150|7.551228|8.791734|17.740763|0.500000| |2.214030|2.335348|2.022671|17.434878|4.402904|3.802214|3.001293|2.789505|3.087732|3.937351|4.708190|3.826039|3.966842|5.158043|7.873116|9.587461|13.785050|7.943324|7.030469|4.474054|6.215777|30.280271|6.766741|8.485127|7.991291|13.592846|0.258622|53.358707| |1.962274|2.008419|1.778555|14.135297|3.508562|3.142879|2.308158|2.178735|2.357353|2.804229|3.133998|2.751290|2.874901|3.483572|4.267166|5.354282|5.640619|5.284824|5.478498|3.400316|5.102691|28.618841|5.470296|7.679505|6.593747|9.404291|0.212380|9.060984|2539.412838| |17.568667|8.907469|6.899702|36.515351|7.123248|8.327577|4.462638|4.025851|3.341352|3.088751|3.270757|3.883938|3.695570|3.085709|2.769147|3.844099|2.339618|2.212814|3.252449|2.804387|5.211418|17.540390|1.891315|3.142939|1.757997|1.881906|0.048792|2.869119|65.803353|0.500000| |17.583260|8.726912|5.450146|45.324650|7.938168|10.112805|6.560388|6.103546|4.792169|4.229246|4.360038|5.235249|4.434765|3.558251|3.277166|4.782881|2.660871|2.426079|3.481831|3.021585|5.384332|18.018568|2.044260|3.336789|1.922837|2.101642|0.054641|3.284004|72.215330|0.302286|0.500000| |17.596155|8.804593|6.813083|45.506962|7.949618|12.386052|5.122838|4.929287|3.797921|3.273108|3.315599|3.967618|3.545966|2.888510|2.630093|3.757129|2.205390|2.059084|2.982818|2.562445|4.699892|15.836415|1.774089|2.947192|1.667592|1.786059|0.046803|2.744016|60.773924|0.300991|0.300619|0.500000| |8.830489|17.574286|8.861800|58.024129|12.054271|9.701416|6.466991|4.720576|3.757959|3.656602|4.334281|6.014042|6.467387|4.727634|3.791497|5.000943|3.025116|2.877546|4.439931|4.190790|8.095910|22.907705|2.353173|3.888709|2.114862|2.235928|0.056686|3.515189|75.564845|0.212524|0.211475|0.173086|0.500000| |6.811446|8.782931|17.582930|46.350749|9.973996|11.669462|4.181286|3.645100|2.888094|2.627527|2.806973|3.472865|3.450062|2.810153|2.436455|3.310350|2.079423|2.010395|3.015920|2.633241|5.098942|16.382262|1.742148|2.954037|1.602369|1.665303|0.043318|2.537578|55.821273|0.169749|0.139172|0.202428|0.173321|0.500000| |5.464112|8.753131|17.618556|47.095864|12.729425|9.518496|4.286608|3.473462|2.808556|2.666409|2.993379|3.831686|4.159838|3.339387|2.751461|3.599090|2.337021|2.303848|3.577949|3.233664|6.583255|19.464489|1.968632|3.357853|1.770165|1.814624|0.046603|2.777995|60.371427|0.141200|0.122159|0.139498|0.213451|0.300487|0.500000| |6.901755|8.896354|17.571214|36.958807|8.424149|8.108686|3.816492|3.249500|2.686948|2.542844|2.792579|3.429992|3.592808|2.995069|2.552861|3.382626|2.195716|2.155269|3.295558|2.896482|5.755904|18.273589|1.854485|3.151957|1.684714|1.746463|0.044997|2.642653|59.820327|0.208767|0.141079|0.169763|0.213216|0.300973|0.301045|0.500000| |5.202557|4.942055|3.794827|48.997369|8.595268|14.465034|9.062481|17.770600|8.799795|5.655362|4.931518|5.603930|4.117396|3.289341|3.182653|4.980632|2.568144|2.278462|3.160435|2.689442|4.641764|15.891782|1.954674|3.181501|1.882986|2.058922|0.054732|3.282566|66.232666|0.112311|0.164456|0.151474|0.120328|0.107251|0.096117|0.090817|0.500000| |3.518733|3.299955|2.661055|27.990965|5.823825|7.089401|5.649141|8.830576|17.735445|9.022923|5.617523|4.897178|3.595070|3.157599|3.381128|5.795047|2.780738|2.367382|3.118969|2.539709|4.195715|15.477401|2.057015|3.283922|2.057604|2.334498|0.063523|3.760200|74.127963|0.083873|0.115764|0.096638|0.088480|0.072990|0.069424|0.067385|0.213669|0.500000| |3.014887|2.971480|2.411403|23.968182|5.393143|5.488681|4.925504|5.613312|8.969110|17.748992|8.883434|5.584457|4.187131|4.033866|4.953365|10.171397|3.991799|3.136434|3.899945|3.087262|4.820795|18.525509|2.671968|4.106016|2.746306|3.306569|0.090096|5.684905|100.627156|0.074984|0.098225|0.078182|0.085513|0.063726|0.064583|0.062276|0.123753|0.214580|0.500000| |4.377302|6.053549|4.786042|47.155159|14.302613|7.877880|6.754411|4.576266|3.876732|4.123325|5.607640|8.757628|17.798786|9.061913|5.675295|6.733421|4.175154|3.980156|6.489062|7.219957|13.613747|29.869874|3.064024|4.998690|2.648366|2.745574|0.067983|4.512143|86.875853|0.108306|0.122053|0.103227|0.215859|0.110066|0.144579|0.116108|0.108602|0.088580|0.095855|0.500000| |1.676496|1.765932|1.606265|12.779236|3.292028|2.853928|2.026969|1.896173|2.009779|2.335913|2.623436|2.390073|2.574071|3.141766|3.639369|4.372021|5.052417|5.651978|5.667920|3.273774|4.954511|30.761264|8.967444|13.226169|17.653057|8.810374|0.205643|7.798445|220.389196|0.045516|0.049177|0.042998|0.053683|0.041402|0.045508|0.043700|0.047599|0.051782|0.067307|0.065172|0.500000| |1.739750|1.853038|1.676057|13.799718|3.594426|3.073906|2.219367|2.073256|2.211669|2.603234|2.948017|2.649296|2.840190|3.497249|4.167272|5.006980|5.905958|6.171977|5.966477|3.521362|5.220655|29.497105|9.068784|12.477982|17.508524|9.019204|0.217845|9.593738|168.445506|0.046559|0.051104|0.044791|0.056056|0.043326|0.047757|0.044981|0.051657|0.056652|0.075162|0.070963|0.301664|0.500000| |2.313030|2.401100|2.051815|18.041845|4.457607|3.961929|3.199467|3.041089|3.488756|4.634647|5.374306|4.073377|3.984689|4.913068|7.682756|11.452640|9.545418|5.906665|5.910956|4.033078|5.747528|26.273876|5.013646|6.799834|5.767593|9.239807|0.224885|25.991880|204.406097|0.060770|0.071097|0.058592|0.073167|0.052789|0.056902|0.054547|0.072271|0.086685|0.142964|0.091195|0.126833|0.148243|0.500000| 4577.335153 -17973.850623 5564.560709 -294.215767 -8126.170528 3543.998271 -4582.172257 2.001057 BD6293FFFFFFFFF6 449569F26F89B58E 4416778D0C1AF93D 41702B47EFFFFFFF 4007FFFFFFFFFFFF 42D44D451182E57E