Version2.4 2021-05-26T14:15:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])NCCc3c[nH]c4c3cccc4 C12549700 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])NCCc3c[nH]c4c3cccc4 C01[X(C24H21Br1N4O3)] 153 C1 537 O=C([C@H](c1ccccc1)NCCc1c[nH]c2c1cccc2)Nc1ccc(cc1Br)[N+](=O)[O-] O=C([C@H](c1ccccc1)NCCc1c[nH]c2c1cccc2)Nc1ccc(cc1Br)[N+](=O)[O-] [O-][N+](=O)c1ccc(NC(=O)[C@@H](NCCc2c[nH]c3ccccc23)c4ccccc4)c(Br)c1 InChIKey=QWEMDPHEGOJSJO-QHCPKHFHSA-N InChI=1S/C24H21BrN4O3/c25-20-14-18(29(31)32)10-11-22(20)28-24(30)23(16-6-2-1-3-7-16)26-13-12-17-15-27-21-9-5-4-8-19(17)21/h1-11,14-15,23,26-27H,12-13H2,(H,28,30)/t23-/m0/s1 InChI=1/C24H21BrN4O3/c25-20-14-18(29(31)32)10-11-22(20)28-24(30)23(16-6-2-1-3-7-16)26-13-12-17-15-27-21-9-5-4-8-19(17)21/h1-11,14-15,23,26-27H,12-13H2,(H,28,30)/t23-/m0/s1/f/h28H c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])NCCc3c[nH]c4c3cccc4 C01[X(C24H21Br1N4O3)] 153 C01 537 O=C([C@H](c1ccccc1)NCCc1c[nH]c2c1cccc2)Nc1ccc(cc1Br)[N+](=O)[O-] O=C([C@H]([C]1[CH][CH][CH][CH][CH]1)NCC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)N[C]1[CH][CH][C]([CH][C]1Br)[N]([O])[O] [O]N([O])[C]1[CH][CH][C](NC(=O)[C@@H](NCCC2=CN[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][CH][CH][CH]4)[C](Br)[CH]1 InChIKey=QWEMDPHEGOJSJO-QHCPKHFHSA-N InChI=1S/C24H21BrN4O3/c25-20-14-18(29(31)32)10-11-22(20)28-24(30)23(16-6-2-1-3-7-16)26-13-12-17-15-27-21-9-5-4-8-19(17)21/h1-11,14-15,23,26-27H,12-13H2,(H,28,30)/t23-/m0/s1 InChI=1/C24H21BrN4O3/c25-20-14-18(29(31)32)10-11-22(20)28-24(30)23(16-6-2-1-3-7-16)26-13-12-17-15-27-21-9-5-4-8-19(17)21/h1-11,14-15,23,26-27H,12-13H2,(H,28,30)/t23-/m0/s1/f/h28H 3434.8751562859 -3933.2422365 1-A 25868.5382 126 411 537 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 1 6 8 7 6 6 6 6 6 6 35 7 8 8 7 6 6 6 6 7 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 14.00307 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 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 7990.7592 42530.0733 47733.6888 0.99998 0.00366 0.00426 -0.00357 0.99977 -0.02094 -0.00434 0.02092 0.99977 1 0.01084 0.00204 0.00181 0.22585 0.04243 0.03781 11.48 16.02 26.46 33.61 51.64 67.49 71.46 76.04 89.58 97.77 140.98 164.27 196.52 206.13 237.32 254.07 256.12 305.46 339.76 344.92 370.77 392.97 411.07 460.60 472.38 498.84 530.28 574.95 636.27 657.71 668.00 681.54 693.47 720.40 723.89 745.33 838.12 844.17 863.40 877.07 890.32 915.10 936.11 975.71 984.92 1002.44 1013.02 1039.16 1111.95 1125.36 1166.61 1177.92 1179.70 1208.44 1217.89 1226.72 1235.59 1240.38 1253.42 1286.09 1343.51 1367.22 1369.13 1372.42 1382.07 1388.02 1414.36 1423.26 1500.55 1525.36 1535.60 1547.47 1568.29 1582.10 1594.69 1599.40 1611.25 1624.00 1629.09 1633.17 1640.03 1645.81 1694.09 1702.85 1716.18 1745.67 1755.90 1786.29 1791.18 1795.23 1806.87 1807.55 1864.77 1871.07 1890.08 1898.56 1917.37 1933.96 1939.78 1979.95 2000.90 2007.45 2035.13 2051.05 2065.37 2080.31 2098.82 2128.24 2160.81 2179.03 2233.87 2250.32 2278.62 2333.43 2337.22 2337.74 2354.03 2377.01 2388.41 2391.74 2403.36 2409.33 2479.22 2517.03 2563.57 2565.49 2568.59 2574.26 2604.16 2622.47 2679.10 2834.40 4468.64 4519.71 4589.94 4667.81 4696.48 4821.57 4821.64 4832.78 4837.98 4850.47 4855.55 4869.12 4874.26 4888.49 4938.39 4946.25 4964.67 5010.85 5450.83 5554.77 5647.17 0.446595 0.472772 0.473716 0.382876 -3932.795641 -3932.769464 -3932.768520 -3932.859361 3.046822D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])NCCc3c[nH]c4c3cccc4 C12549700 RHF 6-31G(d) (6D,10F) C1 492.079702 |X|Y|Z| 60.091579 30.269627 146.088091 64.290258 27 6 7 24 3 |36.858105| |13.785003|36.858105| |7.940402|13.713119|36.858105| |6.833624|7.893951|13.731725|36.858105| |7.926731|6.874579|7.954409|13.672818|36.858105| |13.713655|7.949633|6.892737|7.910245|13.785482|36.858105| |4.420192|4.997837|7.529575|12.514468|7.530066|5.008809|36.858105| |4.002829|4.809992|7.398456|8.958458|5.607845|4.204314|17.386750|0.500000| |3.717163|4.046581|5.420587|7.405403|5.798936|4.204113|12.366138|0.253434|36.858105| |3.054147|3.242739|4.090291|5.238567|4.525813|3.452240|7.995098|0.187059|15.918042|73.516695| |3.923013|4.308735|5.543996|6.704191|5.458959|4.274597|7.754358|0.185867|13.939542|14.944451|53.358707| |3.222980|3.444504|4.066686|4.540324|4.056593|3.441750|5.003557|0.128438|7.667279|11.647944|18.643742|36.858105| |2.658679|2.790929|3.238590|3.646427|3.358192|2.868947|4.208540|0.109336|6.330803|11.886626|10.574242|13.629903|36.858105| |2.309503|2.400567|2.688042|2.923755|2.758825|2.452225|3.232237|0.085780|4.344327|8.108505|7.001331|7.893266|13.817513|36.858105| |2.301545|2.389989|2.607966|2.747543|2.611672|2.394067|2.900975|0.077701|3.694355|6.498471|6.220529|6.856633|7.981169|13.793000|36.858105| |2.626993|2.749457|2.969108|3.056558|2.886894|2.685027|3.107747|0.083262|3.885943|6.422643|7.048035|7.852070|6.855610|7.920374|13.799370|36.858105| |3.178826|3.386646|3.769518|3.915737|3.598006|3.262753|3.947473|0.104341|5.126835|7.893562|10.775655|13.588090|7.943908|6.906119|8.026988|13.842315|36.858105| |3.963661|4.329300|4.504680|4.246029|3.895886|3.782158|3.821598|0.102459|4.326949|6.352807|8.420129|6.607189|4.566306|4.089136|4.633322|6.769319|10.021786|2539.412838| |1.984287|2.043979|2.186713|2.274874|2.190748|2.048070|2.377149|0.064225|2.891616|5.159473|4.613999|4.503739|5.127995|7.771559|13.124450|7.804588|5.150631|123.582253|53.358707| |1.813725|1.862001|1.999225|2.098045|2.027222|1.885326|2.224541|0.060158|2.694177|4.945526|4.132879|3.887908|4.677731|7.068338|8.404905|5.435532|4.106863|102.637096|21.721215|73.516695| |1.938865|1.993446|2.095380|2.141954|2.072504|1.974280|2.189929|0.059435|2.589992|4.529959|4.146531|3.888671|4.093172|5.422212|8.398964|7.106610|4.697645|123.173923|21.706998|16.007178|73.516695| |3.783700|3.992370|5.262542|7.759391|6.481637|4.461985|13.200866|0.250568|7.902024|12.669811|7.166020|3.915556|3.583503|2.848202|2.528099|2.623791|3.166601|102.617491|2.894821|3.610404|3.477828|53.358707| |3.547397|3.794584|4.819126|6.116095|5.213898|3.985036|7.819923|0.201895|5.128495|8.495568|5.334991|3.090602|2.857326|2.368542|2.147508|2.231544|2.626833|88.207665|2.517251|3.153955|3.062564|17.855614|36.858105| |2.941670|3.008533|3.541170|4.296740|4.107932|3.337889|5.052460|0.129780|3.950472|7.031894|4.275536|2.612449|2.501066|2.124588|1.922544|1.964248|2.250978|74.613713|2.293123|2.909167|2.790434|10.595262|12.451310|36.858105| |2.629291|2.704702|3.074982|3.473598|3.318613|2.868926|3.837585|0.104538|3.094491|5.461866|3.521289|2.206425|2.114908|1.838007|1.687588|1.727010|1.951034|65.793918|2.042161|2.595894|2.507151|6.829905|7.526349|12.676629|36.858105| |2.569693|2.588246|2.829724|3.118204|3.088109|2.783847|3.240951|0.087560|2.660579|4.632453|3.128163|1.984328|1.892425|1.666375|1.549083|1.593093|1.787361|61.258191|1.889845|2.398670|2.337807|5.442383|5.427862|7.466021|14.115684|36.858105| |2.255260|2.298682|2.481107|2.642704|2.578661|2.377142|2.741074|0.076087|2.304820|4.030033|2.759374|1.777661|1.703759|1.518153|1.419446|1.456935|1.618765|55.643301|1.746652|2.222524|2.169219|4.385978|4.182058|5.152432|8.505799|13.867822|53.358707| |2.132280|2.154850|2.281395|2.399185|2.369702|2.229977|2.441952|0.067630|2.082036|3.630306|2.530723|1.644856|1.576065|1.415539|1.331806|1.368620|1.512195|52.297141|1.647923|2.096995|2.055060|3.819019|3.499611|4.141786|5.974709|9.032263|26.134746|0.500000| |2.130068|2.216118|2.436822|2.581295|2.448348|2.226240|2.765534|0.078690|2.342408|4.142596|2.784291|1.798938|1.736604|1.546624|1.438884|1.469334|1.629553|55.467474|1.770696|2.260005|2.192273|4.400518|4.220898|5.073438|8.311741|8.540972|18.943989|0.251003|36.858105| |2.300836|2.415547|2.738857|2.977437|2.769709|2.438634|3.331198|0.095117|2.773931|4.954970|3.203806|2.042106|1.976152|1.735692|1.596312|1.625203|1.817960|61.087904|1.946127|2.484343|2.392063|5.536331|5.639130|7.203403|13.150154|8.526965|11.608910|0.165707|13.601309|36.858105| |2.135713|2.277707|2.615663|2.817017|2.559378|2.242017|3.262946|0.096152|2.796107|5.093728|3.219371|2.072055|2.029850|1.785630|1.631679|1.648149|1.834933|60.785156|1.991456|2.553784|2.437774|5.261571|5.016626|5.712059|7.268495|5.264327|7.305051|0.118788|7.897916|13.614811|36.858105| |1.893579|2.022139|2.278308|2.390367|2.184514|1.956968|2.699230|0.080149|2.376481|4.319055|2.812225|1.844234|1.814267|1.621357|1.493820|1.506105|1.657408|55.136695|1.842641|2.369752|2.266580|4.150923|3.733650|4.061467|5.004576|4.177909|6.328332|0.109407|6.930914|7.961286|13.854850|36.858105| |1.797064|1.902730|2.097317|2.172448|2.018482|1.844304|2.372481|0.069591|2.088930|3.749830|2.516793|1.659812|1.623962|1.464281|1.362738|1.379973|1.511487|50.925607|1.691938|2.172883|2.094863|3.605195|3.223315|3.534747|4.540675|4.188168|7.025613|0.126250|8.044228|6.860346|7.883877|13.570922|36.858105| |1.885049|1.973691|2.150873|2.233884|2.107724|1.941255|2.387981|0.068914|2.072375|3.681192|2.501693|1.640055|1.592289|1.433430|1.339334|1.363609|1.498428|50.978607|1.661045|2.126225|2.062264|3.670681|3.348457|3.784179|5.247831|5.293360|10.342340|0.184899|13.663674|7.786074|6.751819|7.867193|13.855624|36.858105| |17.717634|8.921110|5.643814|4.931549|5.641735|8.897609|3.537638|0.091020|3.090538|4.653679|4.465478|2.815605|2.367080|2.102945|2.122581|2.418446|2.846279|121.621899|2.532500|3.026404|3.267543|4.265689|2.998285|2.576349|2.357698|2.346660|2.846573|0.055646|1.965119|2.086593|1.936603|1.739701|1.669425|1.756514|0.500000| |8.917147|17.718090|8.911547|5.630697|4.952932|5.646226|4.082081|0.114458|3.438873|5.041171|5.032640|3.088081|2.538111|2.228418|2.249201|2.593871|3.122436|138.877898|2.654087|3.154892|3.417378|4.560199|3.273972|2.658554|2.457680|2.373190|2.933401|0.056610|2.090553|2.245801|2.135690|1.928128|1.828940|1.890474|0.214710|0.500000| |5.651847|8.921547|17.693900|8.911545|5.647089|4.960492|6.985529|0.228058|5.206529|7.135857|7.217394|3.986613|3.210273|2.677278|2.596458|2.942470|3.701121|147.909281|2.971344|3.553799|3.717777|6.634084|4.628401|3.386310|3.003153|2.727463|3.322135|0.062169|2.450588|2.763334|2.702847|2.375485|2.169350|2.192389|0.124227|0.215766|0.500000| |5.638286|4.954397|5.659959|8.926426|17.735625|8.915408|7.023874|0.141304|5.868480|8.642036|7.052476|3.973254|3.429988|2.807180|2.603514|2.804408|3.426123|118.459430|2.981334|3.644438|3.646476|9.641001|5.329916|4.454746|3.453502|3.187722|3.562779|0.066557|2.475593|2.826264|2.600531|2.199988|2.024358|2.116015|0.124025|0.107551|0.124273|0.500000| |8.904165|5.651570|4.962145|5.635326|8.939426|17.716087|4.088136|0.096531|3.610972|5.496310|4.978701|3.084076|2.643960|2.302950|2.255380|2.500032|2.954806|113.812783|2.662957|3.219578|3.364180|5.257830|3.492359|3.087749|2.683828|2.655073|3.091844|0.059802|2.103849|2.276813|2.082130|1.829025|1.737939|1.839097|0.214656|0.124118|0.107650|0.215165|0.500000| |4.762313|5.412054|7.112225|8.078767|6.274853|5.022016|7.589415|0.184962|9.477762|10.896077|26.050666|9.382790|5.755501|4.287503|4.084804|4.889581|7.549958|258.415418|4.257467|4.927490|5.157721|6.784196|3.873888|3.061182|2.561273|2.308306|2.774275|0.052160|2.038857|2.320534|2.302136|2.019792|1.826855|1.830276|0.107601|0.125547|0.180659|0.151616|0.114576|0.500000| |2.568928|2.689185|3.165600|3.667204|3.371009|2.814526|4.483332|0.115359|6.993034|15.669383|9.636182|8.927994|17.854904|8.973911|5.679646|4.953617|5.656855|129.223563|5.671413|7.168068|6.052524|5.407341|3.103916|2.740957|2.281699|2.013891|2.455291|0.046066|1.849003|2.129851|2.203430|1.951277|1.728720|1.688308|0.063273|0.067534|0.087253|0.098118|0.072234|0.144273|0.500000| |2.069964|2.138883|2.381150|2.593542|2.469385|2.203549|2.891808|0.077135|3.770765|7.343665|5.664779|5.628926|8.944683|17.787080|8.946370|5.650055|4.974700|113.140296|9.749615|14.094444|8.812264|3.585533|2.219646|2.029516|1.765339|1.600456|1.993389|0.037972|1.497014|1.677589|1.735358|1.583520|1.429093|1.393666|0.052731|0.055416|0.066044|0.070625|0.058067|0.098111|0.215945|0.500000| |2.517178|2.622703|2.752796|2.764725|2.639040|2.524524|2.740325|0.074025|3.269332|5.386763|5.715588|5.609313|4.949873|5.646634|8.933121|17.806187|8.938300|223.360757|9.784129|8.833720|14.187483|3.184302|2.030619|1.799030|1.601513|1.490957|1.866949|0.035978|1.379467|1.512064|1.528548|1.406920|1.298656|1.286002|0.065526|0.069949|0.075836|0.070579|0.065822|0.115567|0.107653|0.124424|0.500000| |3.204412|3.366140|4.284321|5.791917|5.056940|3.710466|9.506028|0.210005|7.979158|15.566453|6.939337|3.958572|3.810437|3.004647|2.599497|2.632609|3.127798|97.110448|2.977827|3.757781|3.535587|25.918501|9.358813|7.209030|4.711112|3.694098|4.141605|0.073649|3.124171|3.980432|3.949897|3.108511|2.647138|2.643556|0.075636|0.080677|0.114403|0.157051|0.092092|0.126677|0.122678|0.078322|0.064617|0.500000| |4.139703|4.431299|5.555222|6.833675|5.893576|4.605423|7.124539|0.184170|4.598989|7.265868|5.096061|2.949881|2.664595|2.234567|2.065318|2.180276|2.574560|89.771074|2.429749|3.021791|2.986417|12.505130|17.580075|8.889520|6.847591|5.616493|5.845205|0.101504|4.123742|5.101488|4.346993|3.397791|3.061049|3.269592|0.095822|0.104465|0.142546|0.157059|0.109655|0.107292|0.078397|0.057768|0.055699|0.181514|0.500000| |3.216767|3.572215|4.575230|5.310935|4.310205|3.446236|6.985361|0.215390|4.821667|8.101298|5.106020|3.002178|2.793355|2.329837|2.114289|2.191152|2.564236|85.927170|2.486876|3.121485|3.026980|12.235366|17.435245|8.809956|6.936112|4.942513|5.593019|0.095131|4.432957|6.131742|5.960297|4.330285|3.590190|3.602467|0.076546|0.088280|0.131016|0.118066|0.083889|0.102524|0.084215|0.060835|0.055480|0.215909|0.303061|0.500000| |2.624163|2.691852|3.169250|3.825023|3.635525|2.964040|4.721541|0.122483|3.969048|7.482753|4.230049|2.631374|2.586416|2.196883|1.959453|1.971549|2.239645|72.343036|2.340978|2.995983|2.826746|9.746437|8.863388|17.502148|8.941479|5.758362|6.020176|0.100987|4.612555|6.622367|5.953313|4.187157|3.509931|3.607037|0.064360|0.066725|0.085548|0.111117|0.076865|0.081978|0.080365|0.058942|0.049868|0.217960|0.174232|0.208921|0.500000| |3.061455|3.017627|3.457642|4.284316|4.414838|3.597800|4.742194|0.115935|3.810014|6.731617|4.200030|2.580699|2.465239|2.102852|1.910353|1.955232|2.236928|74.433819|2.282211|2.892486|2.782323|9.722193|8.917348|17.559211|8.931057|7.045958|6.441266|0.110206|4.332673|5.458517|4.390735|3.359690|3.042880|3.313673|0.074711|0.073279|0.088961|0.139497|0.094716|0.084037|0.074601|0.055757|0.049851|0.178981|0.215814|0.173843|0.304150|0.500000| |2.697437|2.645557|2.830174|3.137006|3.228413|2.964479|3.147702|0.083087|2.598450|4.484191|3.091155|1.963564|1.863290|1.644800|1.536554|1.586214|1.779582|61.453760|1.876219|2.376012|2.327446|5.232731|4.934652|6.458705|8.701357|17.781074|12.199666|0.212499|5.884585|5.792490|4.091155|3.383435|3.409045|4.176899|0.068876|0.066942|0.074161|0.093346|0.079954|0.063821|0.054749|0.043783|0.041353|0.097174|0.148575|0.119435|0.139346|0.196088|0.500000| |2.194049|2.353817|2.757696|3.019806|2.700422|2.319915|3.657204|0.108813|3.165775|5.888451|3.562392|2.282658|2.254512|1.962899|1.772689|1.780408|1.990273|64.876738|2.148878|2.760526|2.611872|5.976332|5.529812|6.029842|6.447777|4.562331|5.906999|0.099021|5.612370|8.835641|17.705738|8.944660|5.616467|4.887984|0.054793|0.060865|0.079624|0.076698|0.059474|0.069705|0.068894|0.053046|0.045500|0.129827|0.125082|0.190529|0.189874|0.125756|0.103121|0.500000| 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