Version2.0 2020-07-31T01:32:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45 644959 CHEMBL1164477 RHF 6-31G(d) (6D,7F) NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45 C01[X(C22H21Cl1N4O1)] 141 C1 466 NCCC(=O)N1CCc2c(C1c1c[nH]c3c1cccc3)[nH]c1c2cc(cc1)Cl NCCC(=O)N1CCc2c(C1c1c[nH]c3c1cccc3)[nH]c1c2cc(cc1)Cl NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c4c[nH]c5ccccc45 InChIKey=RZWDIJSUPRNDRE-UHFFFAOYSA-N InChI=1S/C22H21ClN4O/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18/h1-6,11-12,22,25-26H,7-10,24H2 InChI=1/C22H21ClN4O/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18/h1-6,11-12,22,25-26H,7-10,24H2 NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45 C01[X(C22H21Cl1N4O1)] 141 C01 466 NCCC(=O)N1CCc2c(C1c1c[nH]c3c1cccc3)[nH]c1c2cc(cc1)Cl NCCC(=O)N1CC[C]2=C([C@H]1[C]1=CN[C]3[C]1[CH][CH][CH][CH]3)N[C]1[C]2[CH][C]([CH][CH]1)Cl NCCC(=O)N1CCC2=C(N[C]3[CH][CH][C](Cl)[CH][C]23)[C@H]1C4=CN[C]5[CH][CH][CH][CH][C]45 InChIKey=RZWDIJSUPRNDRE-JOCHJYFZSA-N InChI=1S/C22H21ClN4O/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18/h1-6,11-12,22,25-26H,7-10,24H2/t22-/m1/s1 InChI=1/C22H21ClN4O/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18/h1-6,11-12,22,25-26H,7-10,24H2/t22-/m1/s1 2646.4758582745 -1597.4877598 1-A 13903.7864 103 363 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.81247 -20.52210 -15.60952 -15.60302 -15.59130 -15.53925 -11.34678 -11.28632 -11.28530 -11.27530 -11.27177 -11.27167 -11.26912 -11.26874 -11.24513 -11.23967 -11.23918 -11.23758 -11.23744 -11.23609 -11.23563 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0.10789 0.07411 28.46 40.47 52.92 68.44 90.15 93.53 152.81 155.72 194.88 215.69 221.29 232.60 265.61 313.59 320.84 340.38 362.20 411.20 433.19 454.74 492.14 502.15 548.06 561.28 577.77 615.84 636.49 643.57 685.16 689.29 702.12 731.51 798.62 857.77 897.30 903.00 915.52 930.02 946.82 954.25 1004.27 1010.15 1048.03 1060.56 1163.83 1181.55 1200.90 1211.07 1213.46 1232.11 1256.45 1269.61 1302.30 1314.42 1351.37 1370.96 1383.42 1389.07 1402.52 1442.53 1452.54 1495.48 1517.67 1530.88 1536.40 1547.02 1586.57 1603.22 1606.38 1666.33 1667.52 1687.70 1697.99 1723.46 1724.46 1765.38 1777.87 1792.32 1814.61 1826.45 1874.01 1895.47 1905.55 1928.74 1954.98 1957.41 1970.03 1985.39 1998.01 2023.31 2030.90 2050.51 2074.80 2091.48 2100.47 2114.02 2152.92 2185.05 2197.95 2228.70 2262.41 2284.53 2310.67 2317.69 2329.93 2333.38 2338.89 2354.77 2365.50 2389.23 2390.47 2391.82 2513.34 2526.31 2561.17 2574.20 2622.55 2626.33 2647.94 2766.79 4592.47 4606.31 4612.59 4631.76 4658.38 4683.78 4716.27 4732.20 4822.44 4823.38 4833.67 4850.02 4852.57 4872.44 4880.49 4895.06 4964.90 5357.21 5476.96 5614.32 5643.13 0.426909 0.449300 0.450244 0.373156 -1597.060851 -1597.038460 -1597.037515 -1597.114604 2.585578D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45 644959 CHEMBL1164477 RHF 6-31G(d) (6D,10F) C1 392.140389 |X|Y|Z| 91.054259 69.956839 26.813026 55.482850 22 6 7 19 3 |53.358707| |17.793729|36.858105| |10.670888|12.494985|36.858105| |6.835614|7.538761|12.524015|36.858105| |6.220184|6.979714|8.042897|15.838936|73.516695| |5.284244|5.026260|7.678457|13.953106|15.127763|53.358707| |4.956657|4.287648|6.499130|7.599795|9.416895|17.761461|36.858105| |4.182776|3.494647|4.763885|5.370380|7.497511|10.492619|12.463292|36.858105| |3.576121|3.030955|3.880496|4.739906|7.198306|9.304707|7.802016|12.720704|36.858105| |3.588672|3.137522|3.954826|5.294009|8.445812|10.763026|6.975796|7.658676|14.136393|36.858105| |3.042474|2.606273|3.107593|3.948716|6.736884|6.970142|4.675500|5.206189|8.529359|13.869660|53.358707| |2.893171|2.481701|2.889532|3.674511|6.513339|6.192052|4.018512|4.195751|5.998647|9.048474|26.087990|0.500000| |2.784035|2.322343|2.745834|3.291929|5.515846|5.632328|4.147801|5.073297|8.357436|8.543827|18.891941|0.251025|36.858105| |2.426055|1.991188|2.289257|2.663203|4.551865|4.331157|3.198304|3.777216|5.272619|5.299866|10.342491|0.184907|13.702500|36.858105| |2.279442|1.839015|2.102898|2.371292|4.011019|3.792358|2.900032|3.504718|4.548847|4.184921|7.012642|0.126183|8.031127|13.836873|36.858105| |2.393840|1.914403|2.215018|2.451887|4.058200|3.947416|3.146878|4.011619|5.031876|4.189879|6.343844|0.109781|6.966682|7.916784|13.625494|36.858105| |2.150339|1.685682|1.916197|2.056854|3.416615|3.207411|2.573302|3.169995|3.586428|3.062066|4.442579|0.080622|4.247797|4.761120|7.023844|10.882455|448.794386| 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|3.235146|2.761770|3.165510|3.872161|6.859042|5.966624|3.855232|3.201483|3.455620|4.222619|5.369415|0.118606|3.201851|2.760125|2.367105|2.282831|15.327585|2.503716|3.000178|5.131922|8.523862|13.885062|53.358707| |3.076404|2.570105|2.899991|3.390321|5.955517|5.089937|3.430507|2.870132|3.022969|3.532401|4.527175|0.098487|2.810701|2.476758|2.167237|2.102189|14.367438|2.286701|2.672097|4.125003|5.984401|9.046137|26.127998|0.500000| |3.022484|2.601190|2.908806|3.626534|6.759957|5.473119|3.418418|2.977168|3.338735|4.226842|5.733333|0.135124|3.318159|2.901607|2.433268|2.289105|15.263054|2.467548|2.975394|5.074437|8.321310|8.538804|18.954734|0.251125|36.858105| |2.654556|2.243653|2.432203|2.921013|5.519688|4.261689|2.737708|2.464078|2.747402|3.344637|4.731972|0.112400|2.862250|2.615689|2.219433|2.061401|13.987801|2.168753|2.543442|3.789545|5.251838|5.293691|10.345722|0.184958|13.668945|36.858105| |2.513601|2.127113|2.273270|2.732799|5.272922|3.935162|2.509123|2.321838|2.625503|3.202553|4.701418|0.114538|2.848758|2.655975|2.235096|2.043431|13.865254|2.120917|2.478466|3.545987|4.541313|4.186940|7.026401|0.126277|8.043290|13.854915|36.858105| |2.643617|2.270005|2.434740|3.003125|5.914009|4.335351|2.691779|2.529855|2.928507|3.684026|5.559063|0.140651|3.248522|2.993257|2.461261|2.229433|14.890878|2.320860|2.760958|4.083928|5.003022|4.175689|6.329246|0.109437|6.930305|7.869103|13.574714|36.858105| |2.996947|2.631549|2.898488|3.758062|7.458628|5.580391|3.308914|3.076786|3.651373|4.920244|7.322068|0.191357|3.934663|3.424370|2.751149|2.515904|16.410272|2.686256|3.319489|5.759920|7.261537|5.258936|7.304563|0.118800|7.894240|6.751552|7.882557|13.851820|36.858105| |3.260419|2.879533|3.279077|4.352561|8.306009|6.766948|3.946558|3.471518|4.055906|5.600949|7.571789|0.185650|4.014079|3.364246|2.738171|2.565361|16.693093|2.806526|3.516395|7.239143|13.158106|8.519719|11.614764|0.165780|13.599309|7.786638|6.858004|7.957127|13.598017|36.858105| |25.861128|9.335011|6.972363|4.607997|7.351889|5.038725|3.577190|3.132633|2.640989|2.594475|2.998820|0.057691|2.043858|1.784654|1.691138|1.791588|13.002111|2.047296|2.228001|2.947249|2.603839|2.542557|3.001220|0.058128|2.074530|1.829775|1.745308|1.846030|2.091894|2.252670|0.500000| |25.887539|9.359827|5.760038|4.196313|7.190596|4.514458|3.084042|2.659833|2.333939|2.363460|2.780991|0.054507|1.873211|1.651073|1.553179|1.620002|11.759349|1.822754|1.993424|2.741963|2.523577|2.494797|3.011001|0.058825|2.086893|1.859161|1.770350|1.854575|2.074679|2.230591|0.329435|0.500000| |12.525204|17.611209|8.904460|6.922302|12.704627|6.408336|3.916999|3.156839|2.828241|3.006927|3.451396|0.068254|2.233117|1.926695|1.767167|1.817954|12.839082|2.060964|2.337220|3.788179|3.510147|3.422616|4.015181|0.076621|2.772002|2.394543|2.253577|2.380422|2.738941|3.021165|0.181930|0.228940|0.500000| |12.115083|17.522993|8.860137|6.935638|12.772298|6.414469|3.924907|3.372459|2.999176|3.123537|3.575476|0.069563|2.340229|2.013297|1.856169|1.924082|13.586311|2.194642|2.479128|3.802494|3.267324|3.025062|3.534441|0.066580|2.513422|2.191119|2.117293|2.297336|2.665910|2.833257|0.220594|0.213017|0.304150|0.500000| |9.678886|8.855473|17.518381|8.884636|11.000625|9.410669|6.710483|5.350967|4.093560|3.938595|4.203187|0.078193|2.805266|2.336141|2.176490|2.334564|16.298899|2.787302|3.167829|4.613450|3.691491|3.488533|3.842766|0.072142|2.621832|2.219375|2.096512|2.257344|2.672532|2.964981|0.205998|0.145683|0.174156|0.210892|0.500000| |9.892715|8.919622|17.559511|8.854985|11.011699|9.343464|6.592370|4.562875|3.673624|3.703887|4.000598|0.076310|2.621360|2.200647|2.033173|2.146866|15.017359|2.519835|2.878164|4.582945|4.052072|4.137414|4.484776|0.085435|2.921715|2.434152|2.231668|2.339703|2.750214|3.185464|0.173253|0.150929|0.214263|0.174289|0.304021|0.500000| |5.803513|4.850207|7.867270|7.306717|8.900646|12.448000|17.694730|8.816733|5.619431|5.043404|5.051431|0.091251|3.394562|2.734580|2.540525|2.774719|18.904969|3.446578|4.019871|5.588487|4.486651|4.472440|4.621205|0.086417|2.999365|2.460445|2.259116|2.394962|2.868375|3.353291|0.117215|0.097162|0.118898|0.118199|0.240543|0.241087|0.500000| |4.376059|3.683325|5.169044|5.934100|8.034115|12.437460|17.555238|8.912058|6.966430|6.530740|6.297368|0.112702|4.119059|3.214113|2.907169|3.123169|20.525249|3.897815|4.806767|6.875141|5.928737|6.268251|5.968013|0.109161|3.701114|2.918426|2.608296|2.735564|3.327525|4.115501|0.086461|0.077239|0.097346|0.092901|0.140762|0.156254|0.304254|0.500000| |4.445163|3.697380|4.975096|5.340464|7.534613|9.191767|8.816223|17.508990|8.845648|6.166026|6.141954|0.103390|4.450070|3.449174|3.261481|3.750255|24.559964|5.090444|5.993705|5.408318|3.907966|3.503725|3.828560|0.070573|2.668874|2.252366|2.156486|2.368797|2.853105|3.115815|0.095033|0.078052|0.089935|0.101618|0.167404|0.125699|0.216121|0.174282|0.500000| |3.830882|3.075834|4.043479|4.266648|6.150253|7.642913|8.881045|17.529355|8.887940|5.772150|6.001730|0.101314|4.580951|3.584812|3.474934|4.137495|27.084341|5.851035|6.531087|4.788622|3.830191|3.662996|4.000932|0.074861|2.700293|2.271615|2.129736|2.279722|2.700913|3.038250|0.080175|0.068197|0.077807|0.081573|0.126002|0.112446|0.209552|0.220670|0.302496|0.500000| |2.295741|1.886608|2.135878|2.491601|4.347024|3.967759|2.852915|3.223060|4.298104|4.610095|9.123261|0.187436|8.835346|17.717160|8.925228|5.628088|31.554338|4.885829|5.573552|3.547834|3.358140|2.918843|3.742767|0.068584|2.972158|2.746121|2.853407|3.242248|3.611218|3.422549|0.046657|0.043717|0.051220|0.053129|0.059808|0.057070|0.068530|0.080091|0.082631|0.084542|0.500000| |2.084599|1.669537|1.881714|2.098727|3.585469|3.287051|2.494614|2.929629|3.621910|3.419688|5.619462|0.106297|5.679254|8.941822|17.750765|8.900765|54.110309|5.627917|4.949022|2.709851|2.515204|2.295458|2.923755|0.055192|2.220061|2.065754|2.097221|2.289287|2.496004|2.454859|0.042947|0.039719|0.044762|0.046866|0.053900|0.050690|0.061767|0.069709|0.076803|0.081250|0.214699|0.500000| |2.796095|2.217693|2.645144|2.850771|4.527536|4.673519|4.040389|5.835415|6.435789|4.551948|5.890443|0.098950|5.601084|4.887786|5.608876|8.947162|53.886841|17.740148|8.819943|3.457093|2.915642|2.701449|3.185156|0.059995|2.271400|1.999167|1.941764|2.103436|2.418035|2.549354|0.058890|0.051697|0.057278|0.061306|0.080082|0.071408|0.099756|0.107995|0.152346|0.184754|0.106415|0.124121|0.500000| |4.202130|3.961562|4.823427|7.746910|14.938907|12.655590|5.743261|5.137716|5.999965|9.036430|9.145348|0.177977|4.723712|3.620553|2.994449|2.943610|18.782996|3.425786|4.518206|17.623479|9.054318|5.707211|6.042088|0.101010|4.702284|3.680251|3.607326|4.360137|6.327170|6.909968|0.082232|0.077356|0.108217|0.113327|0.123560|0.117128|0.129313|0.140509|0.134652|0.111648|0.095513|0.072292|0.087507|0.500000| |3.972316|3.406499|4.269078|5.194324|8.119746|8.784237|6.066319|4.365741|4.337623|5.026685|5.597327|0.112336|3.418210|2.818166|2.474291|2.494600|16.696637|2.866689|3.470041|6.358175|8.691408|17.806392|12.233021|0.213329|5.889869|4.181088|3.410256|3.382875|4.087922|5.790164|0.074988|0.072892|0.098553|0.085458|0.104311|0.130899|0.144803|0.216806|0.101724|0.110642|0.074436|0.061167|0.076345|0.136279|0.500000| |2.502166|2.081730|2.238404|2.613707|4.872976|3.778703|2.491997|2.242735|2.454321|2.894926|4.053883|0.093668|2.534813|2.350056|2.033770|1.901595|13.100861|1.989988|2.290702|3.223370|4.287437|4.609867|9.130483|0.187866|8.829359|17.709663|8.904698|5.601548|4.888067|5.566606|0.047861|0.048921|0.061884|0.056065|0.056876|0.063036|0.063169|0.074421|0.057057|0.058299|0.068255|0.053043|0.051398|0.086138|0.106719|0.500000| |2.298268|1.919911|2.025053|2.379061|4.571072|3.385020|2.198263|2.056183|2.300441|2.729999|4.014484|0.095771|2.515358|2.400668|2.053784|1.874967|12.912796|1.923175|2.204887|2.958334|3.616053|3.421734|5.631525|0.106483|5.688288|8.979020|17.716863|8.879567|5.634651|4.944378|0.044452|0.045285|0.056445|0.053215|0.052223|0.055342|0.055681|0.063295|0.053493|0.052943|0.072114|0.054256|0.049142|0.083860|0.080382|0.215109|0.500000| 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