Version2.0 2020-08-09T17:47:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1cccc(c1)C2=CCN(CC2)C(=O)[C@@H]3[C@H](CC4(CC4)C[NH2+]3)C(=O)NO C29037876 RHF 6-31G(d) (6D,7F) CCc1cccc(c1)C2=CCN(CC2)C(=O)[C@@H]3[C@H](CC4(CC4)C[NH2+]3)C(=O)NO C01[X(C22H30N3O3)] 168 C1 480 ONC(=O)[C@H]1CC2(C[NH2+][C@@H]1C(=O)N1CCC(=CC1)c1cccc(c1)CC)CC2 ONC(=O)[C@H]1CC2(C[NH2+][C@@H]1C(=O)N1CCC(=CC1)c1cccc(c1)CC)CC2 CCc1cccc(c1)C2=CCN(CC2)C(=O)[C@H]3[NH2+]CC4(CC4)C[C@@H]3C(=O)NO InChIKey=MAXWOEDRRCSRHI-OALUTQOASA-O InChI=1S/C22H29N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,23,28H,2,7-11,13-14H2,1H3,(H,24,26)/p+1/t18-,19-/m0/s1 InChI=1/C22H29N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,23,28H,2,7-11,13-14H2,1H3,(H,24,26)/p+1/t18-,19-/m0/s1/fC22H30N3O3/h23-24H/q+1 CCc1cccc(c1)C2=CCN(CC2)C(=O)[C@@H]3[C@H](CC4(CC4)C[NH2+]3)C(=O)NO C01[X(C22H30N3O3)] 168 C01 480 ONC(=O)[C@H]1CC2(C[NH2+][C@@H]1C(=O)N1CCC(=CC1)c1cccc(c1)CC)CC2 ONC(=O)[C@H]1CC2(C[NH2][C@@H]1[C]([N]1CCC(=CC1)[C]1[CH][CH][CH][C]([CH]1)CC)=O)CC2 CC[C]1[CH][CH][CH][C]([CH]1)C2=CCN(CC2)C(=O)[C@H]3[NH2]CC4(CC4)C[C@@H]3C(=O)NO InChIKey=JVEJWUNKBQFPTC-OALUTQOASA-N InChI=1S/C22H30N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,28H,2,7-11,13-14,23H2,1H3,(H,24,26)/t18-,19-/m0/s1 InChI=1/C22H30N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,28H,2,7-11,13-14,23H2,1H3,(H,24,26)/t18-,19-/m0/s1/f/h24H 2640.2350766106 -1238.2387896 1-A 16095.0787 103 377 480 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.72413 -20.66463 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0.566285 0.567230 0.482664 -1237.697648 -1237.672504 -1237.671560 -1237.756125 2.836324D-04 MUNgauss RevisionA2.0 retrievium 09-Aug-2020 DUDE CCc1cccc(c1)C2=CCN(CC2)C(=O)[C@@H]3[C@H](CC4(CC4)C[NH2+]3)C(=O)NO C29037876 RHF 6-31G(d) (6D,10F) C1 384.228717 |X|Y|Z| 49.458696 31.508300 112.498941 55.967859 21 6 7 19 2 |36.858105| |12.422522|36.858105| |7.504008|12.579196|36.858105| |5.678563|7.538814|13.711562|36.858105| |4.171414|5.010761|7.905139|13.759924|36.858105| |3.751519|4.423500|6.821687|7.931281|13.770859|36.858105| |4.142338|4.990887|7.836395|6.844530|7.920369|13.687878|36.858105| |5.641060|7.543575|13.710131|7.985395|6.918071|7.958394|13.688551|36.858105| |3.326892|3.791119|5.023462|4.455553|5.040770|7.586016|12.764037|7.612524|36.858105| |3.055648|3.526674|4.346552|3.746677|3.995640|5.301915|7.743514|6.263640|14.380249|36.858105| |2.528758|2.804144|3.254578|2.896354|3.075546|3.857134|4.901977|4.245331|7.578905|12.634123|36.858105| |2.381733|2.548918|2.954387|2.695536|2.912925|3.659244|4.438484|3.754244|6.777529|7.785403|12.991883|53.358707| |2.385064|2.551088|3.052689|2.893174|3.274491|4.285961|4.912794|3.836189|7.593706|6.863705|7.796534|17.657046|36.858105| |2.869796|3.084310|3.889346|3.679642|4.290493|6.122913|7.387247|5.129721|12.574619|7.726411|6.444409|10.588692|12.514860|36.858105| |2.224462|2.316178|2.601624|2.372182|2.513093|3.033316|3.584583|3.199321|4.885550|5.333797|7.596512|19.588630|7.921698|5.666823|36.858105| |2.106737|2.150798|2.405296|2.231285|2.376992|2.831814|3.231269|2.884908|4.180464|4.217188|5.257101|11.515805|6.945479|5.205111|15.679597|73.516695| |2.102729|2.181961|2.370536|2.134723|2.202699|2.572704|3.033519|2.855732|3.871026|4.461434|6.262663|10.373077|4.952296|4.040560|12.348719|14.617059|36.858105| |2.223711|2.333997|2.512754|2.223308|2.262094|2.630316|3.165880|3.053746|4.012234|4.892947|6.926587|9.425990|4.531615|3.904475|8.537225|10.520621|17.701511|0.500000| |1.807703|1.881879|2.031528|1.865942|1.936510|2.231082|2.541673|2.382779|3.143141|3.580868|4.900076|7.673667|4.132827|3.299932|7.520958|11.059445|12.341302|0.244446|36.858105| |1.724401|1.782187|1.933417|1.798550|1.883734|2.169624|2.428615|2.249166|2.984579|3.272547|4.309296|7.223470|4.170450|3.262777|7.268868|12.401090|8.890597|0.174303|17.556746|0.500000| |1.678184|1.732288|1.829598|1.677412|1.715276|1.933467|2.184213|2.103361|2.592920|2.923661|3.713893|5.398280|3.122051|2.655494|4.892029|7.820848|7.461015|0.186215|12.356661|0.245438|36.858105| |1.676934|1.699651|1.778276|1.628205|1.653951|1.848105|2.082003|2.027593|2.428729|2.657994|3.218947|4.801431|2.869413|2.518447|4.472907|7.698633|6.452468|0.157340|7.568529|0.189904|12.572533|36.858105| |1.532605|1.540919|1.614135|1.497963|1.530355|1.699508|1.879290|1.817293|2.163916|2.304733|2.720193|4.151167|2.609761|2.295231|3.806374|7.059777|4.760296|0.113785|5.604041|0.166610|7.281936|12.636128|36.858105| |1.513748|1.524260|1.576308|1.452917|1.468467|1.617114|1.796192|1.765112|2.043412|2.206764|2.578369|3.760559|2.347071|2.107019|3.319032|5.855045|4.284920|0.110676|4.895888|0.130634|7.292987|12.731421|12.744110|36.858105| |1.897284|1.904992|1.984863|1.790680|1.802929|2.018863|2.315838|2.285645|2.705319|2.951336|3.513010|5.251486|3.081316|2.783503|5.010387|8.512039|7.492875|0.189293|6.450518|0.157475|7.621131|12.664087|7.365753|7.409179|36.858105| |2.082792|2.101525|2.241058|2.017502|2.056721|2.354310|2.741797|2.645166|3.330453|3.613293|4.445047|7.229833|4.018167|3.534097|7.940543|13.284234|12.667732|0.253005|7.668058|0.191416|6.601049|7.788705|5.739322|5.006288|12.684709|53.358707| |2.307137|2.302765|2.449386|2.176119|2.199020|2.516831|2.978433|2.915933|3.592207|3.830996|4.483654|7.166108|4.066241|3.773456|7.335567|12.298384|9.238847|0.224696|5.672900|0.144055|4.998515|5.728101|4.549590|4.156580|9.190109|25.685363|0.500000| |1.982489|1.988113|2.135500|1.951517|2.010870|2.303298|2.632337|2.498298|3.184912|3.341077|4.041373|6.952576|4.089535|3.532027|7.864994|16.276888|9.375288|0.182614|7.026774|0.205515|5.843035|7.036075|6.115770|4.795908|9.076169|25.578926|0.330305|0.500000| |1.778145|1.888763|2.054045|1.896430|1.980772|2.292199|2.599316|2.411439|3.234337|3.828732|5.487446|7.684494|4.186790|3.288497|6.137089|8.663677|7.673353|0.198942|12.477523|0.243880|7.626352|4.952699|3.995260|3.740118|4.423311|6.810892|0.116866|0.128545|36.858105| |1.860925|2.002595|2.166417|1.977646|2.045075|2.359154|2.712952|2.554964|3.355899|4.163896|6.022318|7.264600|3.937852|3.234323|5.331667|7.371104|6.693848|0.208142|8.046245|0.163302|6.303229|4.352337|3.444503|3.405315|4.110734|6.140923|0.110607|0.111271|15.958091|73.516695| |1.627966|1.728134|1.888123|1.776066|1.877110|2.163853|2.386536|2.184048|2.921966|3.332100|4.488049|6.504358|3.936728|3.049267|4.980910|7.692932|5.327382|0.134243|7.836899|0.210203|5.667942|4.062322|3.599480|3.282003|3.548483|5.375231|0.094558|0.107867|14.050959|15.002173|53.358707| |1.595722|1.715151|1.883254|1.787297|1.900766|2.188039|2.382068|2.165099|2.884325|3.306884|4.313560|5.832824|3.733623|2.945238|4.088892|6.341283|4.136015|0.110415|5.179968|0.137889|4.149240|3.182997|2.865582|2.687135|2.890651|4.336055|0.079492|0.086547|8.214368|12.625598|18.999658|73.516695| |17.547038|8.762352|6.793513|5.044526|3.978186|3.785304|4.362293|5.938378|3.600142|3.286340|2.728444|3.538982|2.579156|3.130354|2.451791|4.134155|2.313405|0.067946|1.955252|0.051748|1.810069|1.823652|1.660158|1.635382|2.094492|3.157131|0.072539|0.061130|1.898306|3.518394|2.345871|2.972323|0.500000| |17.553565|8.780196|5.479810|4.435950|3.418797|3.111382|3.402040|4.418276|2.853222|2.695507|2.289912|2.931454|2.131148|2.495128|2.036629|3.434849|1.959703|0.057750|1.700448|0.044975|1.599404|1.604433|1.467853|1.461854|1.811035|2.661142|0.059887|0.051560|1.671085|3.116555|2.082971|2.665758|0.301132|0.500000| |17.559573|8.764438|6.796816|6.001783|4.397412|3.783083|3.943448|5.008604|3.139151|2.817191|2.350930|3.066795|2.304306|2.788304|2.106327|3.593707|1.968133|0.057058|1.706871|0.045652|1.580519|1.582180|1.461173|1.433588|1.776355|2.659958|0.059778|0.052279|1.677955|3.093983|2.112327|2.709811|0.301860|0.301319|0.500000| |8.855436|17.553174|8.922292|7.129900|4.724685|3.978529|4.207828|5.687213|3.270304|3.077043|2.499709|3.096959|2.292917|2.717838|2.072173|3.438306|1.961521|0.058037|1.721081|0.045426|1.593785|1.559099|1.422110|1.409879|1.726513|2.566063|0.056710|0.049783|1.740494|3.280330|2.188313|2.859551|0.172991|0.213216|0.210757|0.500000| |8.849553|17.543673|8.912442|5.668042|4.218223|3.980286|4.722589|7.158383|3.796022|3.714211|2.964097|3.580256|2.560278|3.028027|2.394819|3.897270|2.298998|0.069490|1.974049|0.051357|1.827660|1.786178|1.601652|1.598506|2.011013|2.998622|0.067127|0.057157|1.987806|3.794859|2.448712|3.170403|0.210552|0.213119|0.172959|0.304293|0.500000| |5.578470|6.988845|8.910338|17.704694|8.933282|5.647962|4.936280|5.661801|3.559752|3.103959|2.494774|3.184569|2.491974|3.060784|2.094989|3.534370|1.910897|0.055165|1.690393|0.045383|1.536819|1.498114|1.386495|1.349867|1.639363|2.481291|0.054380|0.049109|1.715443|3.175055|2.199023|2.894311|0.129710|0.125765|0.174747|0.212940|0.143531|0.500000| |3.557081|4.088060|5.634119|8.925970|17.719423|8.936240|5.640203|4.975565|4.104806|3.362267|2.705075|3.543189|2.954340|3.723430|2.273486|3.872949|1.999447|0.056554|1.786208|0.048641|1.589595|1.534275|1.432904|1.372307|1.656280|2.552234|0.055210|0.051329|1.830066|3.336376|2.390888|3.178532|0.093521|0.083622|0.106706|0.112014|0.097114|0.215828|0.500000| |3.113293|3.540047|4.926053|5.653577|8.957149|17.722591|8.869548|5.643196|6.976865|4.960642|3.816865|5.094571|4.660160|6.542554|3.072862|5.163340|2.555696|0.071370|2.250875|0.061542|1.931477|1.836414|1.703253|1.606136|1.981104|3.157918|0.067976|0.063850|2.327641|4.202827|3.043475|4.049257|0.087807|0.073756|0.087841|0.090623|0.090570|0.124502|0.216686|0.500000| |5.543372|7.026200|8.938997|5.669052|4.974207|5.657636|8.931178|17.702096|7.079679|6.688208|4.601545|5.384050|3.797976|4.829118|3.425333|5.382270|3.142728|0.095801|2.564744|0.066208|2.277360|2.199906|1.941199|1.902344|2.522423|3.969772|0.090642|0.074964|2.574012|4.911079|3.106066|3.975515|0.172279|0.125339|0.128824|0.144573|0.215659|0.124390|0.107887|0.124057|0.500000| |3.200120|3.851881|4.659926|3.886465|3.972317|4.979074|7.131382|6.641141|9.135213|17.705802|8.703406|7.610975|4.967448|5.515706|4.270450|6.178741|3.880088|0.122259|3.214566|0.080711|2.728535|2.478531|2.141706|2.091719|2.740304|4.382501|0.094661|0.081796|3.488590|6.995899|4.136231|5.460585|0.093817|0.079002|0.080433|0.093645|0.116721|0.089805|0.092320|0.124501|0.205864|0.500000| |2.281246|2.547540|2.936870|2.681829|2.876910|3.553072|4.257658|3.680551|6.025971|8.862711|17.567569|12.419975|6.745672|5.333704|6.074343|8.025449|5.303084|0.158522|4.710627|0.116097|3.595820|3.020662|2.586484|2.460033|3.153227|5.193473|0.103431|0.098361|5.903557|11.881195|6.888307|9.310389|0.067138|0.057902|0.059399|0.064391|0.074513|0.064955|0.071613|0.100179|0.107415|0.203024|0.500000| |2.510557|2.762265|3.090472|2.697257|2.775476|3.346115|4.233860|3.957148|5.843699|8.963473|17.676817|12.330377|5.660160|4.985004|7.159703|8.770399|7.279641|0.265955|5.400479|0.123737|4.204531|3.590792|2.914892|2.831108|4.002043|6.770671|0.139112|0.118711|5.946143|12.636923|6.101957|7.415252|0.075691|0.064001|0.063977|0.068251|0.082910|0.065372|0.067997|0.089954|0.124892|0.215831|0.306278|0.500000| |2.233100|2.427577|2.908043|2.810470|3.228456|4.210956|4.608437|3.578782|6.716837|6.437730|7.289049|12.558211|17.574617|8.851422|6.048820|9.440937|4.275251|0.111543|3.833183|0.107144|2.935876|2.638019|2.412839|2.191837|2.753385|4.678386|0.094689|0.096390|4.153494|7.024248|5.566311|7.300765|0.065869|0.055737|0.060125|0.061546|0.067687|0.067635|0.082164|0.131792|0.096760|0.135521|0.205939|0.145128|0.500000| |2.200442|2.302791|2.703298|2.597734|2.925177|3.684827|4.036032|3.278050|5.527440|4.994203|5.671795|12.444049|17.701049|8.792191|7.691114|14.620261|4.755851|0.115026|4.104768|0.121528|3.105014|2.912956|2.726915|2.391071|3.092031|5.519570|0.112233|0.120653|3.969470|6.368738|5.245657|6.322604|0.066205|0.055013|0.059647|0.057892|0.063765|0.063207|0.074872|0.112098|0.090139|0.108359|0.142445|0.126941|0.301352|0.500000| |3.014362|3.118354|3.846722|3.582877|4.029789|5.374370|6.481417|4.984658|8.894373|6.169671|5.402120|9.190874|8.830903|17.519853|5.679130|9.891886|4.078006|0.107979|3.241496|0.089695|2.648794|2.587465|2.371959|2.165468|2.930091|5.141592|0.115950|0.106119|3.089480|5.351668|3.856712|4.750588|0.093798|0.072504|0.081622|0.075357|0.084510|0.083645|0.097363|0.150813|0.133791|0.131165|0.122377|0.126143|0.173718|0.217154|0.500000| |2.753681|2.958158|3.778594|3.792426|4.701613|6.901003|6.915422|4.699785|8.866816|5.852627|4.939447|7.693038|8.934564|17.577623|4.437722|7.619868|3.334049|0.089288|2.854335|0.079619|2.345462|2.232442|2.073385|1.904031|2.423644|4.059981|0.087294|0.083974|2.877252|5.011961|3.747661|4.824448|0.081779|0.066433|0.076041|0.073756|0.078894|0.087980|0.116693|0.235635|0.116822|0.127669|0.123302|0.110249|0.219203|0.207917|0.304855|0.500000| |1.538718|1.589995|1.678482|1.554918|1.596069|1.788679|1.990087|1.908415|2.335046|2.604060|3.247209|4.698724|2.830248|2.403969|4.089089|6.763894|5.475026|0.138274|8.852346|0.216164|17.581362|8.868578|6.955101|6.900483|5.540170|6.714828|0.109645|0.130077|6.913107|9.936219|8.042279|7.635308|0.045746|0.040845|0.040482|0.040958|0.046382|0.039784|0.041408|0.049982|0.056731|0.067950|0.090065|0.098963|0.075537|0.078993|0.066080|0.060020|0.500000| |1.717549|1.784531|1.869377|1.699890|1.723156|1.933450|2.200931|2.148624|2.593050|2.986269|3.771653|5.153211|2.962514|2.575440|4.427028|6.830514|6.702943|0.195572|8.831659|0.173846|17.550392|8.866220|5.484500|6.245039|6.850968|7.849645|0.130018|0.134796|7.184283|12.443986|6.983478|7.129297|0.051332|0.045672|0.044605|0.045628|0.052835|0.043292|0.044194|0.053181|0.065297|0.079163|0.101805|0.123521|0.078091|0.079786|0.070903|0.063097|0.303153|0.500000| |1.548297|1.541159|1.612714|1.499307|1.530852|1.695310|1.868473|1.809208|2.136090|2.235768|2.586993|4.003562|2.568158|2.291839|3.683668|7.122619|4.372361|0.104244|4.703289|0.142572|5.423789|8.517117|17.694382|8.606198|6.879339|7.685330|0.129418|0.178128|3.453865|5.379661|4.287047|4.569163|0.046794|0.041172|0.041154|0.039438|0.044266|0.038601|0.039860|0.047162|0.053539|0.057477|0.067527|0.076103|0.065199|0.075502|0.066852|0.057697|0.140528|0.121599|0.500000| |1.453069|1.469009|1.547341|1.447653|1.489241|1.655837|1.814241|1.737759|2.092203|2.224361|2.638693|4.043758|2.581312|2.235478|3.644318|6.803723|4.365034|0.103805|5.540573|0.176646|6.834167|8.569854|17.713976|8.595144|5.472184|6.531838|0.107767|0.145055|4.102426|6.106174|5.296688|5.432011|0.043448|0.038597|0.038649|0.037839|0.042260|0.037258|0.038927|0.046472|0.051102|0.057313|0.071056|0.077260|0.067266|0.075569|0.063405|0.056615|0.208887|0.140657|0.293364|0.500000| |1.426765|1.445456|1.492878|1.381416|1.397031|1.533410|1.693628|1.663400|1.918002|2.082334|2.431615|3.483651|2.191135|1.963066|2.991135|5.206521|3.786122|0.099982|4.512456|0.119571|6.858533|8.629819|8.589146|17.721599|5.507001|5.585169|0.096749|0.109148|3.671652|5.995963|4.480804|4.836733|0.042505|0.038372|0.037564|0.037353|0.042151|0.035754|0.036386|0.042398|0.049602|0.055293|0.065630|0.073983|0.057726|0.061655|0.055391|0.049634|0.205898|0.171834|0.171205|0.210390|0.500000| |1.516782|1.514215|1.551649|1.426429|1.431644|1.565155|1.738078|1.726163|1.952441|2.092405|2.391948|3.459967|2.184459|2.001991|3.015097|5.350419|3.793380|0.100406|4.027397|0.107263|5.437355|8.578374|8.600176|17.707920|6.949957|6.261189|0.111570|0.121470|3.186319|5.305033|3.820868|4.199410|0.045629|0.040903|0.039858|0.038893|0.044144|0.036944|0.037156|0.042938|0.051831|0.055453|0.062843|0.072987|0.056437|0.061664|0.057678|0.050385|0.139643|0.140042|0.211221|0.171201|0.293484|0.500000| |1.865642|1.844288|1.906409|1.725969|1.730656|1.919100|2.181071|2.168025|2.496666|2.655435|3.043619|4.572147|2.799460|2.590936|4.249802|7.637146|5.547446|0.141509|4.857144|0.127454|5.510550|8.787490|6.982655|6.916749|17.626759|12.403516|0.224235|0.221107|3.568859|5.935185|4.089544|4.460151|0.057429|0.049687|0.048727|0.046475|0.053759|0.044142|0.044325|0.052220|0.066114|0.068755|0.076054|0.093822|0.069360|0.079110|0.077060|0.063422|0.123419|0.139610|0.209726|0.141065|0.139952|0.206140|0.500000| 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