Version2.0 2020-08-01T09:03:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2=[NH+][C@@H](C=c2cc1Cl)CNC(=O)C[C@@H]3C(=O)NCCN3Cc4ccoc4 C64636240 RHF 6-31G(d) (6D,7F) c1cc2=[NH+][C@@H](C=c2cc1Cl)CNC(=O)C[C@@H]3C(=O)NCCN3Cc4ccoc4 C01[X(C20H22Cl1N4O3)] 144 C1 468 O=C(C[C@@H]1C(=O)NCCN1Cc1cocc1)NC[C@@H]1C=c2c(=[NH+]1)ccc(c2)Cl O=C(C[C@@H]1C(=O)NCCN1Cc1cocc1)NC[C@@H]1C=c2c(=[NH+]1)ccc(c2)Cl ClC1=CC2=C[C@@H](CNC(=O)C[C@H]3N(CCNC3=O)Cc4cocc4)[NH+]=C2C=C1 InChIKey=WGCMWSIQUAMOLT-FUHWJXTLSA-O InChI=1S/C20H21ClN4O3/c21-15-1-2-17-14(7-15)8-16(24-17)10-23-19(26)9-18-20(27)22-4-5-25(18)11-13-3-6-28-12-13/h1-3,6-8,12,16,18H,4-5,9-11H2,(H,22,27)(H,23,26)/p+1/t16-,18+/m0/s1 InChI=1/C20H21ClN4O3/c21-15-1-2-17-14(7-15)8-16(24-17)10-23-19(26)9-18-20(27)22-4-5-25(18)11-13-3-6-28-12-13/h1-3,6-8,12,16,18H,4-5,9-11H2,(H,22,27)(H,23,26)/p+1/t16-,18+/m0/s1/fC20H22ClN4O3/h22-24H/q+1 c1cc2=[NH+][C@@H](C=c2cc1Cl)CNC(=O)C[C@@H]3C(=O)NCCN3Cc4ccoc4 C01[X(C20H22Cl1N4O3)] 144 C01 468 O=C(C[C@@H]1C(=O)NCCN1Cc1cocc1)NC[C@@H]1C=c2c(=[NH+]1)ccc(c2)Cl O=C(C[C@H]1N(CC[NH][C]1[O])C[C]1=COC=[CH]1)NC[C@H]1[NH][C]2[C](=C1)[CH]=C(C=[CH]2)Cl [O][C]1NCCN(Cc2cocc2)[C@@H]1CC(=O)NC[C@H]3N[C]4C=CC(=CC4=C3)Cl InChIKey=HBHLLTOCZCTFBA-FUHWJXTLSA-N InChI=1S/C20H22ClN4O3/c21-15-1-2-17-14(7-15)8-16(24-17)10-23-19(26)9-18-20(27)22-4-5-25(18)11-13-3-6-28-12-13/h1-3,6-8,12,16,18,24H,4-5,9-11H2,(H,22,27)(H,23,26)/t16-,18+/m0/s1 InChI=1/C20H22ClN4O3/c21-15-1-2-17-14(7-15)8-16(24-17)10-23-19(26)9-18-20(27)22-4-5-25(18)11-13-3-6-28-12-13/h1-3,6-8,12,16,18,24H,4-5,9-11H2,(H,22,27)(H,23,26)/t16-,18+/m0/s1/f/h22-23H 2766.1176435606 -1671.8287936 1-A 15020.9925 105 363 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.94459 -20.68915 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2268.16 2286.40 2317.82 2322.96 2340.52 2368.77 2388.34 2397.45 2415.38 2427.69 2449.51 2456.65 2524.16 2579.22 2608.28 2685.75 2701.20 2810.90 4485.00 4517.00 4590.71 4629.09 4651.15 4665.46 4692.16 4695.93 4734.87 4740.48 4760.97 4818.83 4902.11 4915.86 4928.57 4929.78 4936.83 5010.04 5032.90 5170.81 5547.99 5578.34 0.439054 0.461875 0.462819 0.383172 -1671.389740 -1671.366919 -1671.365975 -1671.445622 2.671373D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE c1cc2=[NH+][C@@H](C=c2cc1Cl)CNC(=O)C[C@@H]3C(=O)NCCN3Cc4ccoc4 C64636240 RHF 6-31G(d) (6D,10F) C1 401.138043 |X|Y|Z| 46.369975 31.985526 108.847114 54.450569 25 6 7 8 20 4 1 |36.858105| |14.170968|36.858105| |8.062560|13.331264|36.858105| |5.283704|7.741135|14.707234|53.358707| |4.670423|6.855497|9.322200|25.586949|0.500000| |4.154514|5.187988|8.393125|17.825768|0.240995|36.858105| |3.654038|4.448023|6.455062|12.502163|0.203405|17.510375|0.500000| |4.660955|5.299106|8.482748|11.310446|0.161374|12.732206|0.249516|36.858105| 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|3.267431|4.049486|3.837593|5.747981|0.144369|3.361474|0.085664|2.865420|3.018193|2.628965|2.711744|18.123256|3.378081|5.238909|4.995127|9.854721|5.207308|7.763923|0.178468|14.355824|15.184977|53.358707| |2.766100|3.244589|3.101307|4.534989|0.107238|2.816740|0.071943|2.470120|2.573317|2.300382|2.369051|16.329329|2.935597|4.505046|4.267681|8.640072|4.518507|6.562528|0.152836|7.725300|9.464540|17.835574|36.858105| |2.342103|2.716131|2.693299|4.044120|0.095294|2.618342|0.068279|2.266672|2.294050|2.041547|2.062606|14.352158|2.806015|4.472303|4.264547|8.056130|5.030996|7.891636|0.190639|6.774429|8.407513|10.720497|12.594793|36.858105| |2.368142|2.784071|2.882388|4.505343|0.107339|2.982150|0.077699|2.501351|2.464506|2.142644|2.116379|14.516163|3.333979|5.632578|5.780558|10.399852|7.637913|13.124889|0.251569|7.648473|9.404426|9.366493|7.859759|13.133463|53.358707| |2.020701|2.321531|2.427284|3.765370|0.086961|2.603209|0.069205|2.211720|2.143575|1.883938|1.845499|12.865074|2.952207|4.969868|4.706630|8.015163|6.354440|7.787117|0.195607|4.995059|7.032700|6.166002|5.095836|7.854938|17.694650|36.858105| |1.926922|2.183067|2.315514|3.565466|0.079924|2.545875|0.067030|2.191799|2.097161|1.850484|1.793219|12.567181|2.991836|4.939741|4.558217|7.969248|5.450227|5.502124|0.133259|4.002287|5.949115|5.029589|4.143761|5.448801|10.505450|12.686024|36.858105| |1.691987|1.885843|2.000174|3.041650|0.066886|2.218594|0.059198|1.944664|1.849821|1.652092|1.596170|11.339885|2.589012|4.154129|3.564569|6.146339|4.109341|3.984828|0.102931|3.095358|4.809948|3.937234|3.184949|3.975526|6.720502|7.229903|13.178857|36.858105| |1.668191|1.842187|1.965787|2.963397|0.064017|2.195910|0.058067|1.952155|1.847406|1.658004|1.592272|11.356987|2.602277|4.057566|3.403548|6.019294|3.645727|3.425076|0.086732|2.796529|4.427356|3.594245|2.890270|3.400877|5.581517|5.178243|8.580389|14.231676|36.858105| |1.845162|2.045707|2.196420|3.314028|0.071316|2.453343|0.063604|2.178892|2.061846|1.840006|1.761231|12.460871|2.972751|4.598744|3.961873|7.311713|4.004881|3.719403|0.090237|3.088011|4.854806|3.983208|3.215650|3.665614|6.129879|5.188641|8.614621|8.634794|14.205000|73.516695| |2.043146|2.307437|2.471128|3.784821|0.083409|2.730037|0.070262|2.369574|2.259772|1.990551|1.916341|13.376643|3.305451|5.320380|4.966591|9.312043|5.198595|4.971971|0.114688|3.918997|5.911143|4.998213|4.105524|4.868122|8.933455|7.456092|14.198660|8.590046|8.804024|25.172887|36.858105| |17.742228|9.090774|5.684296|5.725378|0.108860|3.396672|0.085158|3.691323|4.950135|5.640904|8.775328|54.876014|2.851404|3.560930|2.667385|5.147326|2.365995|2.447200|0.063443|3.006560|5.914326|4.280072|2.703549|2.271555|3.059357|1.923684|1.825262|1.608875|1.581865|3.092504|1.922406|0.500000| |8.969498|17.768496|8.741973|9.285293|0.195087|4.545659|0.111983|4.305284|5.476583|4.793227|5.513876|31.600137|3.709334|4.848100|3.765158|7.244004|3.310211|3.507732|0.089400|4.795472|10.312558|6.640748|3.718993|3.027623|4.135168|2.482780|2.283530|1.953224|1.884438|3.702719|2.381715|0.215555|0.500000| |3.865639|4.145261|5.780656|7.792324|0.123469|8.400077|0.199314|17.749797|8.800339|6.375985|4.461829|27.193429|6.373607|5.975762|3.595871|6.354729|2.879962|2.528494|0.064424|2.747146|5.524453|3.390434|2.199410|2.048850|3.075779|2.040235|2.050136|1.848717|1.873763|3.699506|2.220072|0.088285|0.096721|0.500000| |5.551679|4.792416|5.466038|5.825299|0.097748|4.413281|0.108486|6.546267|8.681763|17.758363|9.031915|53.462831|3.580107|3.941787|2.670259|4.994730|2.249834|2.124863|0.054665|2.396148|4.727108|3.144221|2.060690|1.856015|2.656967|1.743147|1.729762|1.562348|1.578908|3.103983|1.863240|0.123836|0.104846|0.179542|0.500000| |2.937598|3.382487|4.475350|7.609513|0.137409|8.856004|0.215615|6.683220|4.729104|3.589321|2.998315|19.284165|17.593956|12.490933|5.831334|9.213709|4.251705|3.312883|0.082135|3.330836|6.513734|3.877041|2.540753|2.472663|3.963270|2.674122|2.761734|2.463462|2.509425|5.029691|3.038285|0.070419|0.086529|0.183777|0.094846|0.500000| |3.476119|4.115830|5.523816|9.333481|0.167337|8.788795|0.173308|6.848142|5.470963|4.058381|3.453738|21.576299|17.668030|12.642927|7.493569|14.261349|4.719468|3.821949|0.090155|4.013927|7.660120|4.740612|3.091327|2.898853|4.647486|2.983934|3.085834|2.646474|2.706833|5.657237|3.538311|0.082242|0.104652|0.164935|0.102731|0.301090|0.500000| |2.702821|3.244245|4.036808|7.489389|0.162723|6.580968|0.190130|4.429952|3.681051|2.879997|2.581433|16.825792|9.051021|26.060054|9.331794|10.868884|7.516704|4.824535|0.120314|4.462046|8.855175|4.723643|3.005727|3.063318|5.224888|3.529383|3.466615|2.992432|2.883111|5.616527|3.587677|0.066515|0.088909|0.111465|0.073773|0.221192|0.180548|0.500000| |2.530743|3.069501|3.486544|6.133761|0.151931|4.328773|0.121904|3.238119|2.980480|2.444637|2.310921|15.362479|4.894280|10.343766|8.935692|10.578110|17.604552|8.861411|0.233703|6.549827|11.975694|6.175132|3.836534|4.194307|7.729374|5.088192|4.368776|3.550775|3.161278|5.963692|4.089221|0.064257|0.089854|0.080476|0.061848|0.117511|0.119941|0.236900|0.500000| |2.287907|2.697507|3.011247|5.018606|0.117228|3.640682|0.097616|2.880592|2.660674|2.236225|2.118427|14.338416|4.466896|8.928860|9.005900|11.647965|17.605980|8.798752|0.199467|5.570163|8.794795|5.835825|4.037863|4.740896|10.030243|7.461822|6.958668|5.150959|4.446163|8.530418|6.312750|0.058644|0.078105|0.073276|0.057317|0.110336|0.118472|0.181761|0.303285|0.500000| |3.757209|4.728882|4.198204|5.997463|0.148329|3.386484|0.085834|2.955502|3.216580|2.835225|2.999976|19.904590|3.266358|4.852119|4.380114|8.706718|4.323046|5.697710|0.139302|9.678327|14.101187|26.013436|8.983517|5.717136|6.903129|3.663586|3.118196|2.524070|2.345897|4.612770|3.150955|0.101927|0.168521|0.070709|0.068256|0.076589|0.093796|0.089288|0.109075|0.100299|0.500000| |2.835352|3.285707|3.165634|4.567029|0.105141|2.871274|0.071958|2.552562|2.663246|2.391133|2.454710|16.923965|3.050530|4.576547|4.355341|9.444250|4.302717|5.637464|0.127177|6.389313|8.430415|12.411848|17.582199|8.896296|9.482434|4.764745|4.219809|3.236204|3.030954|6.209599|4.473620|0.076550|0.101905|0.063292|0.059617|0.073186|0.091995|0.083062|0.099669|0.109204|0.204988|0.500000| |2.651202|3.037051|2.820829|4.011436|0.093059|2.502135|0.064536|2.243223|2.365306|2.160125|2.260365|15.874810|2.553826|3.829172|3.458988|6.845569|3.644255|4.968200|0.125713|5.818404|7.905460|12.540494|17.603718|8.884750|7.714169|4.184147|3.477753|2.800210|2.556901|4.957991|3.413164|0.073649|0.097424|0.055856|0.053937|0.062328|0.074295|0.072056|0.089614|0.092128|0.222195|0.300420|0.500000| |2.140417|2.428723|2.407307|3.556333|0.081600|2.352511|0.061314|2.075223|2.096465|1.891580|1.911021|13.494398|2.543827|3.971570|3.681061|7.045454|4.182915|5.710523|0.142266|4.965939|6.695879|7.754924|8.978594|17.615934|12.541326|7.423940|5.679777|4.232682|3.628395|6.902343|5.075107|0.058002|0.073955|0.052726|0.048215|0.063266|0.073789|0.075778|0.098159|0.115379|0.126437|0.220809|0.210318|0.500000| |2.220060|2.563644|2.520738|3.773952|0.089127|2.444082|0.064894|2.120667|2.149239|1.922970|1.951216|13.671004|2.565248|4.081680|3.741815|6.768379|4.552736|7.051780|0.202034|6.165187|8.037670|9.420499|8.878691|17.424501|12.230757|6.801202|4.617050|3.592264|3.033871|5.603735|3.986487|0.060268|0.080011|0.053402|0.048656|0.063430|0.072193|0.079581|0.111792|0.118664|0.147191|0.174181|0.219529|0.301095|0.500000| |1.882881|2.136227|2.193241|3.332444|0.076256|2.292729|0.061235|1.986432|1.946516|1.736698|1.717686|12.126074|2.540657|4.132481|3.753694|6.553331|4.756809|5.949118|0.162443|4.297511|6.140684|5.650180|4.906401|7.932811|12.397594|17.554724|8.980187|6.528051|4.689760|8.000593|5.877533|0.050362|0.063753|0.051140|0.044774|0.064569|0.071524|0.082022|0.113036|0.146334|0.094967|0.124898|0.117893|0.236458|0.207870|0.500000| |1.963169|2.261165|2.387702|3.752133|0.087007|2.624198|0.071176|2.203796|2.113785|1.847673|1.799607|12.527141|2.961012|5.101258|4.661728|7.434554|6.879091|7.712297|0.221970|4.791934|7.055190|5.609862|4.295349|6.051405|12.283509|17.510223|8.926601|6.492154|4.663320|7.955928|5.841558|0.051745|0.067011|0.056626|0.047591|0.075216|0.080865|0.104539|0.163328|0.235012|0.094491|0.109578|0.100947|0.151779|0.163042|0.307013|0.500000| |1.576863|1.750217|1.846071|2.796093|0.061490|2.038289|0.055057|1.794182|1.710176|1.535508|1.487944|10.635473|2.334879|3.725798|3.121581|5.305528|3.663451|3.607512|0.097344|2.830283|4.449001|3.607488|2.892184|3.621631|5.866648|6.307491|8.410604|17.785847|8.836069|10.457215|5.846328|0.041836|0.050480|0.047526|0.040430|0.062169|0.065414|0.075972|0.091399|0.124512|0.064740|0.079882|0.072099|0.106665|0.094810|0.173015|0.172321|0.500000| |1.546612|1.690710|1.802621|2.692089|0.057514|2.014425|0.053523|1.815912|1.715645|1.553122|1.489140|10.714293|2.369396|3.610634|2.931936|5.185062|3.077424|2.881822|0.074172|2.423573|3.906648|3.136169|2.498012|2.866058|4.538096|4.038661|5.806586|8.625204|17.833894|16.507691|6.044954|0.040821|0.047747|0.048906|0.041394|0.064505|0.068326|0.071834|0.076171|0.101454|0.057746|0.072725|0.062480|0.084767|0.072329|0.105081|0.104555|0.195646|0.500000| 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