Version2.0 2020-07-30T22:50:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)C(=O)N2CCc3c2ccc(c3)CNC(=O)c4ccnn4C C08607337 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)C(=O)N2CCc3c2ccc(c3)CNC(=O)c4ccnn4C C01[X(C22H22N4O2)] 144 C1 464 Cc1ccc(cc1)C(=O)N1CCc2c1ccc(c2)CNC(=O)c1ccnn1C Cc1ccc(cc1)C(=O)N1CCc2c1ccc(c2)CNC(=O)c1ccnn1C Cn1nccc1C(=O)NCc2ccc3N(CCc3c2)C(=O)c4ccc(C)cc4 InChIKey=ASRLHRVNQWJTGO-UHFFFAOYSA-N InChI=1S/C22H22N4O2/c1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,27) InChI=1/C22H22N4O2/c1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,27)/f/h23H Cc1ccc(cc1)C(=O)N2CCc3c2ccc(c3)CNC(=O)c4ccnn4C C01[X(C22H22N4O2)] 144 C01 464 Cc1ccc(cc1)C(=O)N1CCc2c1ccc(c2)CNC(=O)c1ccnn1C O=C([C]1[CH][CH][N][N]1C)NC[C]1[CH][CH][C]2[C]([CH]1)CCN2C(=O)[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)C(=O)N2CC[C]3[CH][C]([CH][CH][C]23)CNC(=O)[C]4[CH][CH][N]N4C InChIKey=ASRLHRVNQWJTGO-UHFFFAOYSA-N InChI=1S/C22H22N4O2/c1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,27) InChI=1/C22H22N4O2/c1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,27)/f/h23H 2325.6585384160 -1213.4567341 1-A 20977.7911 99 365 464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.53244 -20.52960 -15.64947 -15.60495 -15.59018 -15.58784 -11.36181 -11.35756 -11.28091 -11.27716 -11.27471 -11.26907 -11.25656 -11.25439 -11.24978 -11.24727 -11.24723 -11.24635 -11.24371 -11.24131 -11.24052 -11.23913 -11.23853 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3022.5254 35854.5764 37472.9033 0.99998 -0.00604 -0.00134 0.00605 0.99995 0.00786 0.00129 -0.00786 0.99997 1 0.02866 0.00242 0.00231 0.59710 0.05034 0.04816 14.80 21.69 25.33 33.34 52.21 67.67 79.34 93.62 118.12 161.85 174.41 189.56 199.75 229.62 271.93 312.41 318.05 343.88 357.04 379.55 410.39 437.28 469.72 516.71 548.91 611.11 640.55 657.89 663.50 681.36 700.36 744.29 758.06 780.10 804.98 899.77 937.33 961.21 996.61 1007.53 1010.95 1053.29 1093.53 1117.37 1125.42 1152.19 1194.99 1217.75 1224.03 1228.74 1289.96 1304.35 1349.74 1359.80 1372.42 1379.21 1399.39 1451.04 1460.16 1474.60 1484.06 1533.54 1543.11 1570.16 1572.59 1575.55 1594.63 1608.00 1641.50 1662.28 1678.68 1684.98 1688.85 1707.01 1726.94 1762.14 1772.97 1814.26 1819.87 1841.96 1866.44 1883.64 1890.67 1907.66 1914.15 1923.18 1925.60 1964.65 1978.32 2005.37 2022.15 2068.27 2092.18 2101.26 2111.21 2155.98 2169.35 2208.54 2222.68 2227.29 2250.01 2256.99 2310.01 2312.60 2347.53 2348.74 2352.93 2354.80 2357.64 2375.75 2395.60 2398.66 2406.43 2436.52 2451.02 2495.69 2541.05 2576.88 2619.95 2624.19 2767.86 2788.65 4612.07 4623.24 4642.05 4649.35 4690.49 4697.61 4703.81 4726.06 4747.76 4788.38 4811.50 4829.41 4831.67 4835.41 4836.04 4841.68 4873.22 4891.11 4941.47 4966.53 4968.57 5598.81 0.438173 0.461963 0.462907 0.378527 -1213.018561 -1212.994771 -1212.993827 -1213.078207 2.830119D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE Cc1ccc(cc1)C(=O)N2CCc3c2ccc(c3)CNC(=O)c4ccnn4C C08607337 RHF 6-31G(d) (6D,10F) C1 374.174276 |X|Y|Z| 37.623527 23.089076 137.946099 49.301314 24 6 7 20 4 |36.858105| |12.612651|36.858105| |7.556075|13.671638|36.858105| |5.018397|7.891564|13.805994|36.858105| |4.416200|6.795390|7.919137|13.689009|36.858105| |5.006927|7.891632|6.902515|7.966659|13.746337|36.858105| |7.539119|13.733797|7.984492|6.901320|7.915790|13.738523|36.858105| |3.277613|4.428025|5.069108|7.689303|12.687524|7.498938|5.007033|36.858105| |2.957149|3.836735|4.531611|6.641752|8.129590|5.441547|4.089318|15.857470|73.516695| |2.875355|3.706365|3.974178|5.283050|7.739343|6.241394|4.326897|13.940370|15.067851|53.358707| |2.924078|3.703004|3.774709|4.635967|6.405386|6.118338|4.437680|7.516483|9.379954|17.609023|36.858105| |2.393945|2.881934|2.969603|3.523206|4.343043|4.096373|3.278954|5.215583|7.529040|10.887350|12.387760|36.858105| |2.179783|2.610941|2.734636|3.296525|4.033103|3.678580|2.934904|5.332516|8.289996|11.290985|8.016102|12.626706|36.858105| |2.372988|2.915222|3.114251|3.925857|5.015611|4.314521|3.292383|7.769860|12.125939|18.332633|8.114671|8.037546|13.697196|36.858105| |2.152888|2.594911|2.791343|3.462752|4.183513|3.613109|2.865967|6.183899|11.740405|10.265916|5.159727|5.170731|7.905829|13.798290|36.858105| |1.865380|2.188231|2.326585|2.778992|3.219497|2.889081|2.388104|4.284987|8.018309|6.937365|4.085905|4.497527|6.943186|8.021565|13.689239|36.858105| |1.763993|2.046265|2.150409|2.520689|2.900248|2.665695|2.235704|3.686212|6.531932|6.210960|4.051504|4.949088|7.949345|6.861545|7.835096|13.750272|36.858105| |1.884177|2.199427|2.295329|2.692905|3.150891|2.923284|2.428900|3.968845|6.618592|7.211168|5.116900|7.296397|13.860075|7.929451|6.808532|7.961656|13.647411|36.858105| |1.547571|1.760448|1.838805|2.105183|2.358069|2.203544|1.901344|2.857079|5.120298|4.561291|3.104929|3.712253|5.035446|4.442451|4.991947|7.551450|12.600509|7.552428|36.858105| |1.481716|1.671238|1.716719|1.935425|2.179085|2.091916|1.821234|2.570150|4.516791|4.105638|2.895720|3.427743|4.381087|3.817045|4.096165|5.504687|7.802831|6.167381|13.094508|53.358707| |1.347666|1.501410|1.536820|1.709041|1.895164|1.832496|1.623127|2.181317|3.837458|3.407272|2.449398|2.864749|3.432540|3.025233|3.185324|4.009980|5.151658|4.496790|7.774333|19.222999|36.858105| |1.282301|1.422174|1.464496|1.624359|1.777476|1.705464|1.521651|2.035206|3.609375|3.134511|2.250566|2.628141|3.095184|2.750119|2.897316|3.607054|4.523641|3.979801|6.842553|11.545794|15.829737|73.516695| |1.295004|1.431809|1.448446|1.592447|1.767817|1.740011|1.555329|1.996510|3.480455|3.097625|2.264107|2.592920|2.986488|2.664756|2.756018|3.291153|3.969503|3.680548|5.053830|10.835377|12.798725|14.366009|36.858105| |1.340601|1.481718|1.483242|1.623872|1.820051|1.819566|1.626248|2.038474|3.508647|3.182927|2.359027|2.671519|3.022472|2.698509|2.739550|3.164895|3.729590|3.602421|4.301318|8.707763|7.326047|9.303574|13.882082|36.858105| |1.236702|1.352629|1.347871|1.459557|1.619358|1.629358|1.476793|1.783427|3.077515|2.734186|2.035271|2.259762|2.482976|2.259060|2.289101|2.579406|2.931140|2.853806|3.317890|6.044172|5.205047|7.525807|8.707942|13.596343|36.858105| |1.158646|1.262707|1.265571|1.368747|1.503302|1.499973|1.365972|1.654835|2.881343|2.511526|1.856092|2.062059|2.267968|2.075333|2.123245|2.411924|2.733138|2.619644|3.192546|5.656945|5.262062|8.146738|8.629677|8.534006|14.578445|53.358707| |1.187075|1.300574|1.313858|1.431572|1.571426|1.550496|1.402766|1.750539|3.065743|2.668496|1.954446|2.202014|2.471732|2.244961|2.321043|2.707305|3.139770|2.940370|3.879661|7.140429|7.658801|11.799027|14.138240|8.725233|9.049996|19.624553|53.358707| |1.112435|1.213710|1.232845|1.340265|1.454799|1.425026|1.296821|1.615823|2.854679|2.432399|1.770874|1.986267|2.217656|2.034771|2.118015|2.466533|2.819241|2.616648|3.521644|5.917303|6.191183|11.782633|7.514837|5.272262|5.475116|10.851578|17.834757|36.858105| |17.538752|8.851480|6.587391|4.556761|3.967551|4.337312|5.972378|3.032671|4.866200|3.696110|2.818396|2.349149|2.112453|2.261859|2.040807|1.784932|1.705669|1.833418|1.503502|1.957511|1.314085|2.232293|1.261440|1.302151|1.203243|1.538548|1.577439|1.089119|0.500000| |17.582374|8.835403|5.574622|4.172091|3.951191|4.737401|7.221208|3.021699|4.828759|3.702603|2.805428|2.308482|2.100891|2.267546|2.060503|1.798403|1.708966|1.826305|1.506199|1.981872|1.327711|2.237980|1.285430|1.339124|1.240007|1.576031|1.606210|1.102385|0.301799|0.500000| |17.556342|8.845735|6.851669|4.641830|3.957234|4.258027|5.792070|3.038674|5.034557|3.585025|2.610419|2.175825|2.020786|2.214136|2.047639|1.782435|1.674243|1.766154|1.477967|1.921589|1.287484|2.184553|1.236218|1.274974|1.179519|1.509919|1.547905|1.069956|0.302271|0.301630|0.500000| |7.016962|8.901528|17.700354|8.959922|5.642616|4.966016|5.663163|4.138440|6.936676|4.556594|3.187256|2.620308|2.438059|2.736553|2.503024|2.126703|1.973518|2.088247|1.710556|2.169701|1.438334|2.453708|1.354900|1.379999|1.260608|1.620465|1.683115|1.167716|0.183760|0.140810|0.198390|0.500000| |4.092846|5.625008|8.925742|17.740153|8.933565|5.666357|4.968917|7.204270|12.768771|6.771698|4.207253|3.380926|3.257441|3.903641|3.542608|2.852906|2.563313|2.699720|2.145520|2.644323|1.716533|2.922651|1.584327|1.599062|1.435808|1.844787|1.941388|1.344189|0.106876|0.096018|0.109688|0.215883|0.500000| |4.092949|5.638834|4.968704|5.651108|8.902245|17.729455|8.950573|6.875683|8.941372|9.023105|6.800269|4.440164|3.994922|4.644912|3.827544|3.064702|2.846022|3.148612|2.335909|3.061746|1.956277|3.199555|1.871015|1.980864|1.764361|2.188539|2.253459|1.506454|0.100696|0.113060|0.098636|0.107769|0.124303|0.500000| |6.978088|8.918962|5.660390|4.966314|5.645163|8.942401|17.708773|4.081906|6.085448|5.091462|3.959272|3.025375|2.704848|2.961454|2.602709|2.213616|2.095835|2.276501|1.803734|2.384744|1.571599|2.611741|1.522266|1.604549|1.466589|1.839691|1.875410|1.269975|0.155499|0.221033|0.148803|0.124224|0.107792|0.217200|0.500000| |2.950427|3.690957|3.569666|4.180022|5.795855|6.413792|4.665257|6.204477|8.100024|12.314842|17.576588|8.803060|6.500983|6.530553|4.585602|3.741921|3.719561|4.572997|2.926733|3.848426|2.405411|3.881717|2.274355|2.421596|2.097879|2.571873|2.673888|1.761874|0.078048|0.080668|0.072621|0.083396|0.102680|0.227282|0.120826|0.500000| |3.286804|4.241201|4.352157|5.303803|7.072296|6.673263|4.992323|7.027026|8.828005|12.277213|17.665822|8.674739|5.832500|5.942999|4.214693|3.429877|3.393151|4.139722|2.705025|3.430566|2.181488|3.618147|2.026036|2.097531|1.839260|2.304022|2.417164|1.626765|0.089466|0.086148|0.079977|0.100783|0.130248|0.185211|0.120217|0.301767|0.500000| |2.260912|2.661189|2.669681|3.053694|3.695542|3.682808|3.050324|4.178802|6.194220|7.947566|8.730943|17.584091|8.738543|5.915607|4.265798|3.923329|4.467101|6.497506|3.540487|4.678796|2.921353|4.714228|2.707067|2.846908|2.407482|2.953760|3.122254|2.044150|0.061861|0.061484|0.056932|0.065919|0.080526|0.113479|0.080527|0.225489|0.189600|0.500000| |2.347886|2.798736|2.941188|3.470488|4.058752|3.717107|3.077302|4.728581|7.050708|8.784575|8.740695|17.534795|8.876435|6.386215|4.500798|4.026642|4.449403|6.261436|3.478493|4.280162|2.693597|4.505705|2.415588|2.441404|2.092559|2.639876|2.832565|1.908032|0.065016|0.062201|0.059426|0.073273|0.094637|0.106705|0.078282|0.175973|0.221829|0.302095|0.500000| |2.223117|2.692204|2.930793|3.674379|4.383331|3.704687|2.945382|6.541336|14.265732|9.137161|4.522467|4.225080|5.628230|8.899025|17.816053|8.877514|5.607470|4.926167|4.080870|4.704131|2.787610|4.563301|2.460031|2.451928|2.091826|2.656627|2.876936|1.947561|0.057931|0.058842|0.059372|0.073078|0.105680|0.106870|0.073669|0.114227|0.107259|0.099159|0.105064|0.500000| |1.744127|2.022731|2.151999|2.536896|2.869605|2.590090|2.183132|3.694011|7.160611|5.595243|3.359796|3.587764|4.987150|5.693432|8.959544|17.702364|8.941699|5.654879|7.014868|7.083526|3.930449|6.385945|3.226976|3.049408|2.522559|3.257418|3.673959|2.495342|0.046280|0.046767|0.046732|0.055227|0.072879|0.075621|0.056495|0.087205|0.080832|0.089348|0.091484|0.215799|0.500000| |1.772229|2.039189|2.109132|2.423705|2.785270|2.635197|2.240036|3.346727|5.552396|5.856148|4.477648|6.584760|8.935297|5.636445|4.916533|5.651219|8.878376|17.692340|7.004672|8.597734|4.869808|7.708908|3.977102|3.860113|3.038421|3.802024|4.294969|2.793328|0.048290|0.047927|0.046073|0.053713|0.067236|0.078603|0.058977|0.113983|0.104581|0.182696|0.166804|0.107036|0.124165|0.500000| |1.496947|1.693545|1.774759|2.020895|2.232895|2.080783|1.812889|2.666098|4.756083|4.224257|2.946482|3.599677|4.653185|3.979977|4.250887|5.806836|8.857530|6.855680|17.629702|12.614958|7.332212|13.429852|4.724391|3.925332|3.119606|4.183324|5.130152|3.550223|0.040689|0.040369|0.039698|0.046155|0.057506|0.060652|0.047750|0.076258|0.072654|0.095848|0.097263|0.098476|0.149445|0.197969|0.500000| |1.492484|1.691863|1.775709|2.029848|2.247951|2.088710|1.813330|2.717861|4.999070|4.193560|2.787994|3.193089|4.201508|3.994323|4.762409|7.293842|8.892022|5.591774|17.555615|12.364697|6.615218|11.125815|4.540957|3.837233|3.074566|4.113253|4.988223|3.444251|0.040170|0.040291|0.039875|0.046145|0.057909|0.061021|0.047721|0.073210|0.068420|0.083781|0.083931|0.113451|0.224422|0.140881|0.303922|0.500000| |1.530409|1.730621|1.764243|1.988240|2.266041|2.200297|1.905492|2.673307|4.665809|4.296432|3.020880|3.497968|4.479344|3.986549|4.290236|5.617197|7.338000|5.983769|9.044091|26.083570|9.411686|10.896800|7.574677|7.183125|4.756726|5.716021|6.798507|3.973786|0.041041|0.041965|0.040444|0.045237|0.054949|0.066596|0.051150|0.083664|0.072112|0.098312|0.086691|0.100827|0.146421|0.162061|0.181348|0.200538|0.500000| |1.442747|1.604886|1.599569|1.758124|1.996239|2.009519|1.779910|2.245582|3.822052|3.563515|2.660668|3.020753|3.435234|3.034868|3.035568|3.464742|4.100275|4.068235|4.448336|8.884999|6.319648|8.135727|8.664021|17.805473|8.564294|7.948104|8.038131|4.117266|0.038813|0.040106|0.037946|0.041054|0.047779|0.061507|0.048849|0.076883|0.064743|0.090589|0.074967|0.074620|0.090503|0.120014|0.109883|0.107533|0.225772|0.500000| |1.221142|1.329196|1.315501|1.415127|1.569635|1.594620|1.454630|1.709908|2.937861|2.607207|1.954364|2.139364|2.308494|2.118509|2.129225|2.347831|2.616180|2.585192|2.862051|4.983901|4.062825|6.089112|5.884211|8.530199|17.794366|12.558770|8.311031|4.312365|0.032981|0.034172|0.032334|0.034167|0.038478|0.048099|0.040398|0.056546|0.049292|0.063686|0.054925|0.054531|0.063643|0.075862|0.074885|0.074178|0.110328|0.193971|0.500000| |1.108798|1.209039|1.230738|1.337653|1.447275|1.413630|1.288008|1.605288|2.828544|2.422117|1.776196|2.013925|2.231040|2.022889|2.083405|2.417744|2.802579|2.645126|3.503987|5.710296|5.966919|12.521269|6.507710|4.686916|4.700230|8.503568|12.387246|17.650137|0.030266|0.030463|0.029586|0.032436|0.037338|0.041362|0.034978|0.048782|0.045519|0.057683|0.054291|0.052960|0.067198|0.079880|0.102101|0.093504|0.103593|0.105559|0.105960|0.500000| |1.116573|1.220809|1.245975|1.359427|1.472599|1.433042|1.300997|1.645869|2.934458|2.464306|1.769862|1.974812|2.235257|2.076535|2.199310|2.597090|2.935341|2.645957|3.758560|6.152843|6.352644|12.740855|6.716287|4.715687|4.627458|8.235844|12.397307|17.656638|0.030312|0.030657|0.029916|0.032821|0.038042|0.041956|0.035257|0.048654|0.045125|0.055745|0.052743|0.056413|0.074398|0.077064|0.104312|0.106086|0.113155|0.106308|0.103959|0.301716|0.500000| 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