Version2.2 2021-02-11T12:35:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(ccc1F)[C@H]2[C@H]3C(=c4ccccc4=[NH+]3)CCN2Cc5ccccn5 C64044016 RHF 6-31G(d) (6D,7F) COc1cc(ccc1F)[C@H]2[C@H]3C(=c4ccccc4=[NH+]3)CCN2Cc5ccccn5 C01[X(C24H23F1N3O1)] 150 C1 481 COc1cc(ccc1F)[C@@H]1N(CCC2=c3c(=[NH+][C@@H]12)cccc3)Cc1ccccn1 COc1cc(ccc1F)[C@@H]1N(CCC2=c3c(=[NH+][C@@H]12)cccc3)Cc1ccccn1 COc1cc(ccc1F)[C@H]2[C@@H]3[NH+]=C4C=CC=CC4=C3CCN2Cc5ccccn5 InChIKey=CAOYHFXJNNUJOF-RPWUZVMVSA-O InChI=1S/C24H22FN3O/c1-29-22-14-16(9-10-20(22)25)24-23-19(18-7-2-3-8-21(18)27-23)11-13-28(24)15-17-6-4-5-12-26-17/h2-10,12,14,23-24H,11,13,15H2,1H3/p+1/t23-,24+/m1/s1 InChI=1/C24H22FN3O/c1-29-22-14-16(9-10-20(22)25)24-23-19(18-7-2-3-8-21(18)27-23)11-13-28(24)15-17-6-4-5-12-26-17/h2-10,12,14,23-24H,11,13,15H2,1H3/p+1/t23-,24+/m1/s1/fC24H23FN3O/h27H/q+1 COc1cc(ccc1F)[C@H]2[C@H]3C(=c4ccccc4=[NH+]3)CCN2Cc5ccccn5 C01[X(C24H23F1N3O1)] 150 C01 481 COc1cc(ccc1F)[C@@H]1N(CCC2=c3c(=[NH+][C@@H]12)cccc3)Cc1ccccn1 CO[C]1[CH][C]([CH][CH][C]1F)[C@@H]1N(CCC2=[C]3[C]([NH][C@@H]12)[CH]=[CH][CH]=[CH]3)C[C]1[CH][CH][CH][CH][N]1 CO[C]1[CH][C]([CH][CH][C]1F)[C@H]2[C@@H]3N[C]4C=CC=CC4=C3CCN2C[C]5[CH][CH][CH][CH][N]5 InChIKey=JWVKGUDJDQSHHK-RPWUZVMVSA-N InChI=1S/C24H23FN3O/c1-29-22-14-16(9-10-20(22)25)24-23-19(18-7-2-3-8-21(18)27-23)11-13-28(24)15-17-6-4-5-12-26-17/h2-10,12,14,23-24,27H,11,13,15H2,1H3/t23-,24+/m1/s1 InChI=1/C24H23FN3O/c1-29-22-14-16(9-10-20(22)25)24-23-19(18-7-2-3-8-21(18)27-23)11-13-28(24)15-17-6-4-5-12-26-17/h2-10,12,14,23-24,27H,11,13,15H2,1H3/t23-,24+/m1/s1 2724.4453445391 -1259.6537204 1-A 11654.1721 102 379 481 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.38777 -20.67786 -15.76004 -15.67311 -15.65297 -11.47236 -11.43682 -11.42081 -11.41111 -11.40842 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12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 9616.2471 13883.9088 18850.9224 0.99950 -0.03136 -0.00494 0.03128 0.99938 -0.01629 0.00545 0.01613 0.99986 1 0.00901 0.00624 0.00459 0.18768 0.12999 0.09574 23.25 38.42 43.43 59.70 66.64 92.61 122.97 151.56 197.64 208.61 212.38 255.71 289.13 318.40 337.17 344.45 383.48 396.53 413.18 445.91 494.53 552.30 559.70 607.98 658.83 662.30 685.94 709.99 743.45 749.35 771.35 783.11 802.12 829.35 836.13 848.38 873.69 880.72 956.87 984.61 1004.70 1028.00 1037.78 1101.76 1126.46 1167.78 1187.56 1201.69 1224.22 1230.37 1235.30 1261.81 1294.84 1322.21 1353.91 1370.23 1383.92 1410.13 1438.84 1442.03 1460.39 1484.33 1522.44 1544.52 1555.62 1571.28 1577.01 1599.93 1611.17 1644.33 1651.97 1661.25 1663.90 1668.93 1683.23 1686.31 1710.30 1747.35 1755.53 1772.49 1804.19 1813.07 1832.49 1840.07 1861.26 1864.91 1888.45 1895.42 1908.61 1919.37 1935.23 1947.96 1972.83 1988.18 2021.89 2038.32 2052.39 2063.05 2090.67 2105.13 2111.20 2144.55 2152.96 2183.76 2199.24 2208.96 2215.39 2265.34 2294.22 2305.87 2311.27 2314.18 2350.23 2359.11 2362.33 2374.95 2382.68 2389.86 2391.84 2467.65 2504.75 2536.41 2564.17 2584.48 2597.40 2603.05 2655.15 4610.86 4622.42 4648.65 4665.82 4668.88 4709.58 4717.23 4736.29 4742.76 4754.96 4819.91 4841.95 4855.38 4856.98 4875.14 4878.43 4891.10 4898.10 4901.04 4904.22 4913.80 4917.12 5567.20 0.459916 0.482208 0.483152 0.405712 -1259.193804 -1259.171512 -1259.170568 -1259.248008 2.597350D-04 MUNgauss RevisionA2.1 retrievium 11-Feb-2021 DUDE COc1cc(ccc1F)[C@H]2[C@H]3C(=c4ccccc4=[NH+]3)CCN2Cc5ccccn5 C64044016 RHF 6-31G(d) (6D,10F) C1 388.182516 |X|Y|Z| 63.096369 78.929735 37.987162 57.406441 26 6 7 23 3 |36.858105| |13.571067|73.516695| |8.027300|25.344706|36.858105| |6.681318|13.982363|13.751848|36.858105| |4.487762|9.208640|7.869465|13.646951|36.858105| |3.783199|8.211422|6.823969|7.932236|13.765785|36.858105| |3.982922|9.426171|7.888814|6.885119|7.930910|13.709467|36.858105| |5.260544|14.605249|13.663033|7.994439|6.902514|7.984547|13.905085|36.858105| |4.744253|12.944371|8.162614|5.316646|4.669005|5.304687|8.188737|14.429178|97.533100| |3.669570|6.865977|5.016543|7.587864|12.535424|7.512037|5.001801|4.452108|7.655435|36.858105| |3.957490|6.982661|4.854140|7.497482|8.961643|5.605064|4.209089|4.039676|7.134742|17.571749|0.500000| |3.059172|5.761198|4.036473|5.335320|7.598388|6.230073|4.392207|3.808421|6.831348|12.240335|0.246687|36.858105| |2.824862|5.476671|3.864816|4.798524|7.020030|6.966517|4.774494|3.883872|7.005228|8.783644|0.174245|17.585471|0.500000| |2.594509|4.722731|3.137914|3.954431|4.977872|4.283417|3.297348|2.953679|5.539320|7.616119|0.193215|12.788955|0.249659|36.858105| |2.482168|4.443016|2.865655|3.512103|4.089235|3.548171|2.886318|2.669768|5.113510|5.515819|0.155977|8.195174|0.174467|14.038266|36.858105| |2.157994|3.804850|2.382484|2.822061|3.144874|2.799670|2.369308|2.228413|4.377987|3.980586|0.115461|5.076546|0.120084|7.420728|13.222065|36.858105| |2.075814|3.633724|2.232579|2.586115|2.785481|2.502276|2.178059|2.084194|4.153623|3.335205|0.097902|4.099707|0.099554|5.134648|7.961787|14.191888|36.858105| |2.241968|3.931543|2.403643|2.760718|2.914338|2.613256|2.304592|2.232009|4.454264|3.359517|0.098941|4.150378|0.100701|4.654062|6.892227|7.869602|13.180817|36.858105| |2.581154|4.585709|2.853428|3.324615|3.528071|3.120141|2.721689|2.632399|5.166505|4.021823|0.117693|5.193014|0.122683|5.300479|7.662883|6.611801|7.708632|14.054320|36.858105| |2.771162|4.999725|3.236215|3.957385|4.481027|3.848943|3.177785|2.984493|5.679689|5.543603|0.158149|8.361449|0.177132|8.451961|13.202896|7.640097|6.809501|8.070686|13.444042|36.858105| |3.185095|5.942118|4.044590|5.152669|6.249028|5.196488|4.070641|3.732720|6.825835|7.549705|0.197081|13.161114|0.253408|8.314144|8.434558|5.289569|4.651720|5.254166|7.710785|14.483136|53.358707| |3.489545|6.676562|4.591489|5.664459|6.482456|5.534676|4.529053|4.239424|7.687381|6.521350|0.170848|8.801237|0.206355|5.847926|5.911184|4.228632|3.942487|4.629896|6.787937|9.248007|26.007958|0.500000| |2.360640|4.282727|2.815683|3.471900|4.332808|3.866009|3.015955|2.686342|5.105084|6.394503|0.160385|7.497836|0.184358|12.829297|7.309254|5.676950|4.080573|3.562816|3.793841|5.114967|7.024814|0.114934|36.858105| |2.637941|4.744672|3.146031|3.997992|5.006064|4.231467|3.257680|2.935857|5.500855|7.838098|0.199525|6.623852|0.159377|7.807213|5.275519|4.254559|3.329902|3.040000|3.289074|4.269719|6.265031|0.107891|12.356414|36.858105| |3.074144|5.712580|3.991715|5.320492|7.592104|6.106781|4.298936|3.741238|6.717209|13.045018|0.250627|7.914785|0.197381|6.825944|4.720220|3.654742|3.001280|2.889001|3.264736|4.273387|6.964217|0.124306|7.707006|13.093957|53.358707| |3.160225|5.869038|4.038984|5.119447|6.490603|5.553064|4.246633|3.796611|6.907526|7.630173|0.179552|5.062088|0.134183|4.495407|3.493699|2.891068|2.469096|2.398283|2.664554|3.278885|5.200902|0.098654|5.072339|7.865842|17.778616|36.858105| |3.316970|5.822167|3.785971|4.728921|5.117023|4.197416|3.496467|3.372838|6.324698|5.847037|0.165494|4.066897|0.103270|3.809009|3.153093|2.708433|2.354580|2.283606|2.495494|2.973189|4.534630|0.086903|4.205201|6.319973|10.196273|12.521798|36.858105| |2.883547|5.037851|3.146146|3.649933|3.818357|3.368584|2.960395|2.884455|5.629062|4.120290|0.115564|3.164854|0.082867|3.047218|2.603074|2.315410|2.044112|1.973622|2.117996|2.452516|3.652617|0.070851|3.411464|4.706301|6.911570|7.561252|13.713737|36.858105| |2.813868|4.747295|2.846535|3.225294|3.208342|2.821997|2.556808|2.568003|5.127208|3.415059|0.099792|2.718780|0.070527|2.655917|2.351161|2.140005|1.921990|1.859952|1.974050|2.233598|3.261308|0.063747|2.901693|3.783647|5.303066|5.034740|7.981850|13.780302|36.858105| |3.113982|5.037296|2.959661|3.401762|3.251655|2.766423|2.511009|2.580558|5.140393|3.489116|0.107303|2.770558|0.070200|2.712374|2.453663|2.242642|2.032720|1.978779|2.099066|2.354082|3.405809|0.066681|2.874158|3.687290|5.103119|4.489750|6.997651|7.995208|13.758964|36.858105| |3.657092|5.812244|3.480533|4.236852|3.980512|3.202060|2.833767|2.925848|5.672765|4.408849|0.144444|3.341643|0.082049|3.230648|2.908417|2.599771|2.338422|2.290992|2.465268|2.808973|4.101831|0.079764|3.334719|4.386255|6.172032|5.202815|8.370312|7.064188|8.043127|13.789769|36.858105| |3.804669|6.341391|4.040151|5.287786|5.265765|4.017147|3.380079|3.393289|6.339315|6.186640|0.204325|4.226103|0.102073|3.963692|3.395327|2.911728|2.554492|2.500964|2.746749|3.255960|4.918243|0.094242|4.115660|5.884926|8.942882|7.807786|14.392264|8.020677|6.892695|7.987380|14.390335|53.358707| |17.669167|17.007195|5.902110|4.885801|3.604188|3.183046|3.417981|4.426260|9.738931|3.038904|0.089990|2.615259|0.067984|2.266743|2.191775|1.940858|1.886547|2.036538|2.309879|2.429942|3.718092|0.082715|2.083061|2.300106|3.572553|2.712787|2.857019|2.566108|2.549637|2.808092|3.179893|4.369497|0.500000| |17.560985|16.426726|6.983551|6.653842|4.521950|3.699796|3.751735|4.715976|9.357400|3.834759|0.118630|3.265519|0.081970|2.772862|2.709309|2.349282|2.282704|2.506343|2.921298|3.095413|4.809582|0.108659|2.464162|2.712190|4.233241|3.076921|3.212909|2.750156|2.684363|3.013388|3.626886|5.151031|0.300090|0.500000| |17.571631|16.437265|7.109367|6.703544|4.576780|3.762196|3.827425|4.818682|9.541815|3.844006|0.117120|3.080074|0.078433|2.648014|2.495320|2.174237|2.065538|2.189966|2.489197|2.713822|4.215804|0.091485|2.459122|2.827492|4.493391|3.512061|3.860113|3.349841|3.313104|3.744133|4.458609|6.177250|0.299692|0.298460|0.500000| |7.417738|12.517251|8.929797|17.771783|8.931999|5.658706|4.963004|5.667817|9.610053|7.112998|0.234749|5.002664|0.118942|3.943553|3.595093|2.928417|2.697677|2.875630|3.428866|4.021493|6.769445|0.146361|3.461559|4.045207|6.896723|4.868919|4.938085|3.769790|3.440502|3.807117|5.011869|8.355970|0.145294|0.223577|0.221267|0.500000| |3.126284|6.515279|4.927384|5.630466|8.886315|17.722178|8.940192|5.680560|9.624529|6.907359|0.139676|6.457004|0.229807|4.542732|3.640494|2.869868|2.525953|2.590904|3.048818|3.804581|6.815104|0.140558|4.224939|4.465456|8.689807|5.537140|3.983011|3.257628|2.697247|2.597027|2.952073|5.013517|0.075013|0.085718|0.087120|0.124126|0.500000| |3.339020|7.649018|5.644115|4.960645|5.628862|8.839705|17.741246|9.033152|16.810592|4.063769|0.096295|3.770848|0.117297|2.947657|2.604192|2.176824|2.011828|2.118879|2.466434|2.830919|4.779712|0.107023|2.744517|2.902996|5.026350|3.677699|3.045025|2.664317|2.315356|2.246975|2.478867|3.942011|0.082542|0.087471|0.089165|0.107734|0.213851|0.500000| |1.998464|3.519325|2.195006|2.580520|2.882454|2.596747|2.205211|2.066868|4.085557|3.648166|0.104783|4.427848|0.108236|6.556848|8.718813|17.744306|9.020194|5.588213|4.816963|5.496219|5.836212|0.098047|5.947024|4.346187|4.832866|2.848767|2.684154|2.328357|2.153523|2.236490|2.553444|3.864055|0.050206|0.059679|0.056492|0.074255|0.074773|0.056725|0.500000| |1.882515|3.279944|1.990507|2.269941|2.416490|2.196944|1.940677|1.866739|3.765385|2.837593|0.083116|3.353623|0.083573|4.101330|5.629440|9.040787|17.756266|8.772518|5.586200|4.924437|5.017167|0.089784|3.505133|2.925024|3.568289|2.211416|2.134811|1.886186|1.792007|1.893463|2.145449|3.133604|0.048024|0.057141|0.052156|0.065831|0.061694|0.050225|0.215357|0.500000| |2.102461|3.668286|2.203480|2.474876|2.559760|2.325068|2.095755|2.052873|4.160269|2.860267|0.084120|3.396997|0.084639|3.686464|4.963274|5.658209|8.803776|17.721685|9.093921|5.700651|5.711814|0.108244|2.970090|2.602008|3.395250|2.124749|2.045196|1.793202|1.707662|1.819908|2.082902|3.042085|0.053740|0.065292|0.056700|0.071647|0.063745|0.053962|0.124038|0.215698|0.500000| |2.688459|4.796414|2.944188|3.338459|3.431372|3.073060|2.758102|2.715888|5.385763|3.687002|0.107285|4.538638|0.111015|4.299975|5.497926|4.817743|5.521757|8.948247|17.752541|8.752773|9.226694|0.191777|3.229629|2.905153|4.045773|2.490720|2.343786|2.003971|1.878511|2.000700|2.337604|3.511053|0.067230|0.085504|0.070537|0.094973|0.081959|0.069527|0.105250|0.123172|0.216890|0.500000| |2.151289|3.846417|2.468942|2.977897|3.531948|3.176685|2.579634|2.346244|4.545006|4.857131|0.130913|5.498584|0.136866|8.904931|6.769509|6.199784|4.320751|3.564236|3.600073|4.583028|5.867822|0.098251|17.601703|8.747128|7.608682|4.167331|3.711863|3.136289|2.748672|2.744257|3.130185|5.028030|0.053342|0.062573|0.062293|0.084085|0.094657|0.065963|0.203873|0.105782|0.083077|0.084450|0.500000| |2.208658|4.079342|2.692233|3.228993|4.091675|3.901297|3.049482|2.648053|5.067364|5.546556|0.131732|6.655896|0.190987|9.056634|5.848264|4.734212|3.582324|3.191999|3.406744|4.455222|6.312404|0.106841|17.549318|8.832774|9.395739|4.816102|3.817093|3.195900|2.692545|2.605732|2.940963|4.877641|0.054538|0.063303|0.063492|0.086844|0.124579|0.078735|0.137741|0.087131|0.075274|0.082350|0.300819|0.500000| |2.735295|4.774553|3.096971|3.967663|4.633118|3.763721|2.997146|2.801496|5.289679|7.045856|0.214502|5.767679|0.132235|6.877985|5.226863|4.381060|3.462483|3.141136|3.351592|4.252406|6.007290|0.104143|8.818870|17.514728|12.235874|6.679418|6.580833|4.850635|4.091044|4.191530|5.223063|9.463967|0.066151|0.079033|0.082416|0.117549|0.105439|0.073723|0.124304|0.084834|0.074812|0.081949|0.216202|0.173800|0.500000| |2.389968|4.306008|2.810608|3.430394|4.164429|3.724318|2.966974|2.672837|5.105054|5.686294|0.145648|4.955781|0.128827|5.656724|4.188547|3.607831|2.898706|2.633932|2.791881|3.468425|5.014603|0.089334|8.894561|17.612302|12.520933|7.578036|6.214997|5.053131|3.960585|3.672994|4.115934|7.163237|0.058713|0.067241|0.071515|0.095549|0.110951|0.075070|0.105612|0.072605|0.063846|0.069504|0.209550|0.218947|0.302539|0.500000| |2.700941|5.029976|3.369526|4.020025|4.955399|4.676608|3.733048|3.291151|6.194616|5.661698|0.135465|4.332422|0.120130|4.058622|3.180566|2.702533|2.306374|2.211254|2.414283|2.926833|4.519464|0.085639|4.868626|7.155560|12.609497|17.575863|8.927787|7.274458|4.779931|4.033671|4.342358|7.888446|0.065930|0.072900|0.082310|0.106042|0.137838|0.093921|0.075473|0.058052|0.054754|0.062587|0.113747|0.135813|0.161421|0.228462|0.500000| |3.465648|6.704495|4.797887|5.930023|7.638097|6.947043|5.302623|4.635939|8.189464|7.153070|0.163129|4.802663|0.132210|3.997964|3.200566|2.643654|2.305732|2.288352|2.577536|3.133016|5.110216|0.100597|4.221628|5.701103|12.515214|17.630696|8.949171|6.355495|4.515784|4.070222|4.639699|8.853617|0.081980|0.091366|0.106582|0.145444|0.182446|0.124286|0.071303|0.057400|0.056768|0.068216|0.097463|0.114818|0.139359|0.150088|0.305672|0.500000| |2.589256|4.629637|2.900866|3.275494|3.512721|3.252859|2.885663|2.754171|5.440261|3.723290|0.100474|2.963389|0.079762|2.858938|2.432056|2.173855|1.919529|1.848623|1.977352|2.283847|3.401484|0.066135|3.254880|4.352074|6.400360|7.006054|8.886184|17.726629|8.898618|5.661196|5.051920|7.764929|0.064787|0.068333|0.081732|0.091044|0.089620|0.073665|0.061111|0.049412|0.046788|0.052048|0.083162|0.087495|0.118092|0.136008|0.220029|0.169917|0.500000| |2.500066|4.242281|2.508263|2.763273|2.750135|2.487747|2.295980|2.305360|4.693562|2.883882|0.083086|2.374166|0.062441|2.334903|2.090515|1.929085|1.746819|1.688714|1.778311|1.987973|2.879410|0.056553|2.554416|3.209651|4.444915|4.092744|5.656548|8.909540|17.723295|8.890812|5.679692|6.754781|0.064169|0.066017|0.080492|0.080726|0.066691|0.058696|0.054214|0.045637|0.043392|0.047189|0.068056|0.066878|0.094580|0.094852|0.112963|0.104838|0.213756|0.500000| |2.910459|4.634903|2.653590|2.972020|2.802620|2.422162|2.238764|2.323656|4.715045|2.968392|0.091244|2.439409|0.062090|2.407174|2.226101|2.070953|1.904774|1.858412|1.952380|2.148596|3.066607|0.060413|2.522969|3.107883|4.240366|3.584053|5.019811|5.653927|8.855661|17.744953|8.910931|7.751846|0.074629|0.078503|0.096223|0.092447|0.063289|0.056191|0.057437|0.049767|0.047959|0.051980|0.067953|0.063886|0.097609|0.086017|0.091479|0.092369|0.123802|0.212034|0.500000| |3.851094|5.867083|3.417396|4.137584|3.748246|2.996452|2.684123|2.819909|5.511672|4.127657|0.140595|3.238825|0.078486|3.147853|2.933354|2.651889|2.426421|2.400404|2.575467|2.879275|4.134258|0.080840|3.138707|3.921687|5.427576|4.252035|5.896758|5.050180|5.681741|8.917624|17.704030|12.707319|0.093275|0.109566|0.129802|0.142172|0.076199|0.065209|0.071568|0.061925|0.060949|0.068150|0.082927|0.076301|0.131258|0.099867|0.099935|0.108369|0.109200|0.124226|0.214269|0.500000| 1258.316612 -8369.993515 3298.644824 -171.067224 -3984.099303 2724.445541 -1259.653763 2.001063 40B4400000000000 44360FA67BFE6D39 43BB8CACEFC21801 423C5FD106800002 B7F53BCE697D39C0 44191A1157AC96D6