Version2.2 2021-02-21T09:23:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(nc(o1)c2ccccc2)CC(=O)NCC(=O)N(C)CCc3ccccn3 C66491531 RHF 6-31G(d) (6D,7F) Cc1c(nc(o1)c2ccccc2)CC(=O)NCC(=O)N(C)CCc3ccccn3 C01[X(C22H24N4O3)] 153 C1 483 O=C(Cc1nc(oc1C)c1ccccc1)NCC(=O)N(CCc1ccccn1)C O=C(Cc1nc(oc1C)c1ccccc1)NCC(=O)N(CCc1ccccn1)C CN(CCc1ccccn1)C(=O)CNC(=O)Cc2nc(oc2C)c3ccccc3 InChIKey=RFGBQWUIGVHTIF-UHFFFAOYSA-N InChI=1S/C22H24N4O3/c1-16-19(25-22(29-16)17-8-4-3-5-9-17)14-20(27)24-15-21(28)26(2)13-11-18-10-6-7-12-23-18/h3-10,12H,11,13-15H2,1-2H3,(H,24,27) InChI=1/C22H24N4O3/c1-16-19(25-22(29-16)17-8-4-3-5-9-17)14-20(27)24-15-21(28)26(2)13-11-18-10-6-7-12-23-18/h3-10,12H,11,13-15H2,1-2H3,(H,24,27)/f/h24H Cc1c(nc(o1)c2ccccc2)CC(=O)NCC(=O)N(C)CCc3ccccn3 C01[X(C22H24N4O3)] 153 C01 483 O=C(Cc1nc(oc1C)c1ccccc1)NCC(=O)N(CCc1ccccn1)C O=C(Cc1nc(oc1C)[C]1[CH][CH][CH][CH][CH]1)NCC(=O)N(CC[C]1[CH][CH][CH][CH][N]1)C CN(CC[C]1[CH][CH][CH][CH][N]1)C(=O)CNC(=O)Cc2nc(oc2C)[C]3[CH][CH][CH][CH][CH]3 InChIKey=RFGBQWUIGVHTIF-UHFFFAOYSA-N InChI=1S/C22H24N4O3/c1-16-19(25-22(29-16)17-8-4-3-5-9-17)14-20(27)24-15-21(28)26(2)13-11-18-10-6-7-12-23-18/h3-10,12H,11,13-15H2,1-2H3,(H,24,27) InChI=1/C22H24N4O3/c1-16-19(25-22(29-16)17-8-4-3-5-9-17)14-20(27)24-15-21(28)26(2)13-11-18-10-6-7-12-23-18/h3-10,12H,11,13-15H2,1-2H3,(H,24,27)/f/h24H 2552.5710182794 -1289.5152417 1-A 17500.7745 104 379 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.63804 -20.52705 -20.51048 -15.59141 -15.56552 -15.56029 -15.55534 -11.35105 -11.33553 -11.33420 -11.29235 -11.27576 -11.27059 -11.26924 -11.26852 -11.26034 -11.25856 -11.25537 -11.24931 -11.23999 -11.23933 -11.23844 -11.23756 -11.23600 -11.23539 -11.23477 -11.23466 -11.23274 -11.22420 -1.49810 -1.39802 -1.37785 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 7 6 8 6 6 6 6 6 6 6 6 8 7 6 6 8 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 8876.8211 23397.8193 31223.4413 1.00000 -0.00118 -0.00031 0.00118 0.99999 0.00420 0.00030 -0.00420 0.99999 1 0.00976 0.00370 0.00277 0.20331 0.07713 0.05780 13.88 20.89 26.63 38.43 47.28 54.48 65.73 85.79 107.54 115.50 134.14 145.41 149.84 164.99 210.75 213.07 218.91 285.80 300.07 339.98 365.79 383.55 433.43 438.18 492.22 497.66 533.45 556.29 593.52 641.86 652.28 665.02 669.70 775.98 794.74 812.31 820.42 874.36 917.97 949.30 972.00 973.83 984.80 1010.43 1016.84 1066.97 1074.78 1103.14 1132.10 1169.31 1196.09 1214.44 1235.58 1259.79 1268.89 1315.18 1340.40 1386.89 1441.79 1501.89 1531.14 1532.59 1541.44 1558.98 1565.30 1570.31 1570.75 1585.26 1599.93 1602.77 1610.67 1624.25 1629.38 1631.54 1636.03 1662.31 1688.69 1697.75 1711.25 1713.39 1741.43 1755.20 1772.09 1799.72 1803.78 1831.13 1866.00 1875.20 1889.33 1907.27 1933.69 1940.75 1968.94 2004.71 2021.63 2039.02 2062.74 2078.82 2092.33 2113.12 2118.87 2139.23 2181.26 2190.66 2237.95 2268.33 2301.53 2309.96 2318.12 2324.83 2327.91 2340.31 2352.41 2356.62 2362.46 2377.99 2386.18 2391.78 2402.88 2409.66 2474.44 2546.59 2564.26 2588.39 2599.26 2624.44 2690.13 2747.80 2789.47 4617.07 4621.23 4626.73 4639.23 4642.36 4686.75 4692.96 4699.93 4719.69 4723.36 4755.56 4770.70 4783.76 4803.29 4833.99 4834.17 4847.31 4853.82 4870.84 4875.17 4888.91 4892.26 4898.57 5523.70 0.466880 0.492714 0.493658 0.403827 -1289.048362 -1289.022528 -1289.021584 -1289.111415 3.012947D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE Cc1c(nc(o1)c2ccccc2)CC(=O)NCC(=O)N(C)CCc3ccccn3 C66491531 RHF 6-31G(d) (6D,10F) C1 392.184841 |X|Y|Z| 111.279089 68.354723 21.102962 54.346949 25 6 7 8 20 4 1 |36.858105| |12.807155|36.858105| |7.273016|14.250560|36.858105| |5.156719|8.602778|13.711385|53.358707| |5.373240|8.857904|8.999897|20.359464|36.858105| |7.829761|13.961085|8.775229|11.902697|14.300867|73.516695| |3.943801|5.372310|5.346624|10.526844|12.971387|14.038685|36.858105| |3.674915|4.565124|4.176853|7.035774|7.658602|11.954254|13.706423|36.858105| |2.905699|3.431585|3.248316|5.337919|5.074678|8.034916|7.930021|13.760538|36.858105| |2.555357|3.034537|3.015023|5.072096|4.491646|6.731392|6.870562|7.939890|13.752817|36.858105| |2.640384|3.239123|3.376020|6.005557|5.096621|7.043798|7.935742|6.870682|7.933447|13.731386|36.858105| |3.174784|4.134913|4.456735|8.823151|7.721528|9.245694|13.683785|7.910267|6.862835|7.933760|13.781696|36.858105| |5.636259|7.400261|12.719955|10.319911|5.380712|9.286067|3.865830|3.165895|2.614549|2.499090|2.802149|3.516268|36.858105| |4.283007|5.221611|7.453101|8.151603|4.443993|7.390707|3.444749|2.830555|2.408373|2.359336|2.680431|3.304145|12.482545|36.858105| |3.848132|4.275089|5.363758|5.973294|3.539619|6.136873|2.862384|2.439486|2.114192|2.068872|2.308018|2.751860|8.000947|15.815060|73.516695| |3.646853|4.596518|6.435361|8.721157|4.649417|7.154032|3.750722|2.985402|2.570028|2.584912|3.034407|3.796657|7.808653|14.184776|15.142822|53.358707| |2.953083|3.499648|4.387576|6.082441|3.600953|5.676609|3.125618|2.576720|2.293597|2.347196|2.738969|3.265921|5.031122|7.893472|12.389155|18.077948|36.858105| |2.596858|3.098605|3.763738|5.690366|3.496676|5.321961|3.229201|2.644650|2.412020|2.549104|3.059321|3.584502|3.945677|5.166516|8.027999|10.749540|12.507015|36.858105| |2.662673|3.269297|4.009159|6.561138|4.003877|5.802597|3.802565|3.010973|2.748955|2.969852|3.719890|4.466300|3.982678|4.800809|7.097445|9.867172|8.021655|15.789696|73.516695| |2.229646|2.571753|2.991768|4.415938|2.846056|4.458239|2.708447|2.298905|2.147452|2.283553|2.683376|3.000025|3.125472|3.937123|6.568543|7.092362|7.752914|14.107000|15.128953|53.358707| |2.091068|2.341562|2.671647|3.775528|2.464521|3.990450|2.319048|2.016221|1.884644|1.971632|2.251921|2.488305|2.859568|3.639434|6.491425|6.034478|6.608358|7.674478|9.448865|17.868669|36.858105| |2.001244|2.297928|2.611625|3.946240|2.628793|4.095632|2.609759|2.245807|2.153138|2.344915|2.769159|2.977470|2.640563|3.127579|5.184005|5.381332|5.009486|7.900880|12.562883|17.785618|7.686094|36.858105| |1.826800|2.086680|2.374213|3.587475|2.384883|3.715771|2.385015|2.067725|2.003456|2.200555|2.595537|2.742444|2.428740|2.803175|4.656609|4.695299|4.142470|5.884181|10.237526|10.433529|5.649854|12.429440|36.858105| |1.643881|1.859161|2.070116|3.132895|2.140824|3.360744|2.196040|1.944619|1.926573|2.144176|2.496664|2.538512|2.078778|2.325943|3.882514|3.766987|3.163130|4.153933|7.586322|6.798572|4.114712|7.572919|12.617510|36.858105| |1.609833|1.827595|2.024521|3.108849|2.149210|3.348112|2.253191|2.004519|2.017579|2.289739|2.683713|2.655831|2.003315|2.184639|3.603811|3.506645|2.818847|3.608714|6.989412|5.414459|3.278920|5.421367|7.522615|13.713510|36.858105| |1.462615|1.641246|1.789114|2.721925|1.914821|3.022535|2.026610|1.842323|1.882562|2.138197|2.442844|2.358864|1.759838|1.893790|3.151930|2.971523|2.356148|2.891563|5.514259|4.301493|2.734296|4.085198|5.027521|7.977711|13.769756|36.858105| |1.372954|1.523944|1.648624|2.470640|1.744135|2.791289|1.829718|1.680120|1.712463|1.916159|2.147884|2.086606|1.629891|1.764430|2.976001|2.739032|2.199055|2.651803|4.891240|4.052793|2.679117|3.823279|4.500524|6.993014|7.994807|13.774823|36.858105| |1.403074|1.553450|1.686642|2.504668|1.753824|2.819052|1.813139|1.655852|1.666535|1.841007|2.065176|2.046329|1.683581|1.852499|3.152563|2.886350|2.375949|2.883210|5.151015|4.605744|3.112472|4.466304|5.240451|8.368989|7.063959|8.041846|13.761596|36.858105| |1.523518|1.698729|1.866909|2.776505|1.916820|3.060815|1.959047|1.762672|1.751319|1.927606|2.193622|2.217630|1.879395|2.104178|3.575681|3.335528|2.818652|3.536222|6.199057|5.936569|3.929520|6.214139|7.901933|14.362276|8.019234|6.895261|7.991014|14.437392|53.358707| |17.552768|8.938240|5.779093|6.117502|4.846879|12.355493|3.746070|3.637469|2.897131|2.512300|2.546738|3.004076|4.644292|3.568615|5.758659|4.247465|2.575876|2.314990|4.258915|2.736874|1.885469|1.831388|1.693291|1.539111|1.519763|1.389939|1.303428|1.323883|1.943384|0.500000| |17.556506|8.945297|5.775134|6.118158|4.857976|12.394806|3.760066|3.610078|2.886969|2.521661|2.571060|3.039829|4.628005|3.863449|6.340153|4.608068|2.835324|2.516741|4.549984|2.982301|2.070665|1.975634|1.784416|1.614764|1.575994|1.438804|1.358671|1.391920|2.051779|0.301490|0.500000| |17.608086|8.979110|6.740077|6.288938|4.459903|10.146646|3.367755|3.095934|2.528276|2.279308|2.381038|2.834745|6.197112|4.651138|7.722608|5.087913|3.031604|2.591879|4.632174|3.037583|2.123772|1.977810|1.812038|1.619679|1.574923|1.428082|1.345146|1.381712|2.048916|0.300901|0.301243|0.500000| |4.135011|4.940265|4.194187|6.537441|7.056490|13.496386|8.910263|17.742209|8.918191|5.647729|4.952738|5.635076|3.156384|2.768062|4.290893|3.851884|2.435583|2.438025|4.814966|2.902124|1.903046|2.059261|1.895739|1.778906|1.817312|1.678031|1.545230|1.531344|2.215947|0.116899|0.114194|0.093787|0.500000| |2.699104|3.063637|2.847070|4.478202|4.124940|6.973786|5.643793|8.930265|17.719536|8.910249|5.641835|4.946889|2.337582|2.156202|3.417478|3.085786|2.046368|2.133393|4.242755|2.623340|1.716430|1.935401|1.809088|1.753886|1.833935|1.732205|1.590003|1.545899|2.193678|0.075955|0.075347|0.065435|0.215314|0.500000| |2.241616|2.593403|2.577635|4.203281|3.583121|5.566730|4.950496|5.647235|8.917082|17.714339|8.908010|5.645345|2.194412|2.094108|3.310940|3.110090|2.114770|2.307682|4.719056|2.871632|1.837147|2.198788|2.086049|2.072437|2.237766|2.129544|1.912086|1.817045|2.554827|0.061552|0.061769|0.056194|0.124184|0.214867|0.500000| |2.345874|2.827960|3.002607|5.213337|4.145008|5.886619|5.646446|4.951141|5.643247|8.905054|17.721594|8.942910|2.586849|2.530986|3.910395|3.953069|2.692939|3.098737|6.775035|3.765789|2.297074|2.944095|2.810370|2.758703|3.049769|2.777371|2.392289|2.263261|3.254970|0.062735|0.063473|0.059811|0.107526|0.124055|0.214733|0.500000| |3.119242|4.104247|4.750288|9.849091|7.164521|8.524235|8.918284|5.639928|4.948640|5.638897|8.902373|17.740291|3.871742|3.742051|5.420208|6.162795|3.846791|4.359448|10.333907|4.772223|2.815971|3.446105|3.172492|2.858350|2.973373|2.567742|2.246591|2.217816|3.328497|0.080649|0.082059|0.079194|0.124138|0.107453|0.124017|0.214873|0.500000| |4.619117|5.851071|9.003147|9.351319|4.893883|8.091680|3.682434|3.018730|2.533439|2.453805|2.771186|3.447009|17.522606|8.981728|11.434748|9.297366|4.624979|3.781707|6.933845|4.100863|2.733685|2.580068|2.440122|2.089097|2.031071|1.779503|1.636309|1.680334|2.550379|0.113643|0.106166|0.138028|0.082600|0.062914|0.060146|0.071823|0.106780|0.500000| |6.240950|6.921590|8.913671|7.618722|4.483003|8.386607|3.342761|2.861732|2.386123|2.254598|2.467707|3.004775|17.637527|9.060246|13.791464|7.862526|4.222144|3.337560|5.859666|3.750379|2.601130|2.348921|2.169121|1.879231|1.807941|1.606245|1.501054|1.552811|2.343053|0.140991|0.138788|0.217507|0.081182|0.060309|0.055587|0.063406|0.089315|0.302416|0.500000| |3.693744|4.905131|7.109524|11.466415|5.636805|8.010410|4.509980|3.420395|2.911491|2.957710|3.579215|4.686574|7.345944|9.300925|10.820814|25.973482|9.088729|7.720056|15.406176|6.800161|4.023227|4.021792|3.542427|2.873806|2.733969|2.303238|2.090991|2.174028|3.402984|0.088926|0.094567|0.101468|0.088000|0.070011|0.071490|0.094424|0.163930|0.188746|0.146581|0.500000| |2.689003|3.097609|3.823698|5.167168|3.102089|4.982243|2.720825|2.287462|2.058144|2.107069|2.430550|2.837239|4.600076|6.986618|12.321675|12.484961|17.560211|8.867178|11.057244|9.380542|6.644041|4.585727|4.058915|3.078106|2.721963|2.281426|2.141432|2.325956|3.763402|0.066085|0.071207|0.078015|0.060499|0.051512|0.053301|0.066954|0.091552|0.122927|0.111021|0.187160|0.500000| |2.970687|3.422569|4.102466|5.491296|3.392505|5.531494|2.953135|2.487106|2.216182|2.243240|2.567131|3.018433|4.588118|7.015476|12.392618|12.446387|17.562365|8.854836|10.920576|9.526333|6.889232|4.654457|3.712110|2.930460|2.594677|2.211394|2.100761|2.288721|3.663951|0.071228|0.081141|0.085065|0.066072|0.055407|0.056383|0.069625|0.095590|0.112462|0.112287|0.188364|0.304166|0.500000| |2.089941|2.315384|2.590214|3.630103|2.415022|3.962718|2.279981|2.004218|1.875761|1.949661|2.200790|2.417654|2.724212|3.424652|6.180284|5.511585|5.699956|6.242225|8.233014|12.292972|17.534280|6.502119|4.648911|3.676582|2.989931|2.562597|2.551501|2.964608|4.950273|0.052168|0.058300|0.058769|0.052814|0.047679|0.050556|0.061927|0.074702|0.071073|0.069709|0.102569|0.149904|0.183737|0.500000| |1.875197|2.080412|2.348480|3.327130|2.196948|3.569718|2.096576|1.844121|1.744664|1.835889|2.084498|2.261768|2.505580|3.081140|5.513874|4.956705|4.974610|5.804489|7.931501|12.504633|17.602166|7.342487|6.111585|4.491544|3.441602|2.880456|2.878313|3.446890|6.080473|0.047498|0.051518|0.052877|0.048353|0.044397|0.047999|0.059685|0.070539|0.067634|0.063928|0.094022|0.145282|0.138637|0.301154|0.500000| |2.177383|2.423414|2.793994|3.848274|2.472859|4.042769|2.277503|1.977545|1.829517|1.892771|2.150516|2.403884|3.098173|4.085519|7.576799|6.608967|7.607440|7.141255|8.780427|12.321635|17.659395|5.641963|4.661132|3.488471|2.889078|2.437583|2.372273|2.697594|4.498136|0.054293|0.059474|0.062323|0.052288|0.046371|0.048800|0.060304|0.075481|0.082211|0.078781|0.116401|0.243462|0.221960|0.300874|0.303751|0.500000| |1.867092|2.107439|2.349275|3.484181|2.363827|3.756076|2.354185|2.068109|1.997577|2.160679|2.493848|2.637006|2.372353|2.789695|4.735038|4.617947|4.251875|5.869937|9.202961|12.545950|7.586785|17.604599|8.851121|7.005372|4.898738|3.949164|3.934789|4.872077|9.361509|0.047566|0.051692|0.051338|0.053131|0.050432|0.056858|0.073272|0.082400|0.063905|0.059646|0.094120|0.110148|0.116324|0.198513|0.219447|0.148604|0.500000| |2.092159|2.433537|2.753539|4.279512|2.891204|4.427734|2.938842|2.505941|2.417201|2.675161|3.223260|3.446415|2.699605|3.128731|5.066634|5.428927|4.753056|7.517109|14.105748|12.499733|5.782978|17.644722|8.841349|6.848241|5.573511|4.223809|3.827593|4.241752|7.456436|0.053206|0.057533|0.056692|0.062917|0.059735|0.069356|0.096354|0.111746|0.072906|0.066162|0.117484|0.115470|0.122940|0.148227|0.147023|0.127617|0.302433|0.500000| |1.918617|2.219475|2.563869|3.938835|2.578587|3.954290|2.575673|2.199943|2.121281|2.342905|2.813388|3.008167|2.626971|3.004580|4.886019|5.116240|4.361854|6.270595|11.928235|9.455592|4.954600|8.886415|17.589979|8.883676|7.227239|4.750529|4.010262|4.318698|7.840308|0.049495|0.051532|0.052792|0.055668|0.052787|0.061238|0.085097|0.099022|0.074520|0.064297|0.109918|0.118829|0.103917|0.113301|0.140210|0.121184|0.174263|0.214607|0.500000| |1.746337|1.970492|2.238155|3.305058|2.188479|3.461775|2.156331|1.886032|1.819053|1.970725|2.285413|2.424480|2.337172|2.721894|4.624874|4.458835|4.009795|5.273454|8.565022|9.600190|6.038955|8.855025|17.552832|8.980985|5.814421|4.306689|4.071291|4.899108|9.900374|0.044993|0.047341|0.048579|0.048568|0.045992|0.052004|0.067773|0.076942|0.065424|0.058617|0.090727|0.114733|0.100729|0.132474|0.202041|0.140980|0.211289|0.173877|0.301713|0.500000| |1.698716|1.949241|2.177976|3.398546|2.335504|3.586422|2.464055|2.165424|2.177300|2.498057|2.991759|2.964601|2.144975|2.316621|3.766586|3.749399|2.947558|3.793806|7.703062|5.395672|3.182402|5.130830|6.940073|8.899100|17.733205|8.885587|5.659623|5.052493|7.767215|0.044624|0.045874|0.046028|0.054073|0.054477|0.067390|0.096004|0.093765|0.060989|0.053279|0.082744|0.078669|0.073925|0.079915|0.090408|0.079404|0.121995|0.152024|0.219611|0.148096|0.500000| |1.424590|1.597367|1.731852|2.644307|1.876251|2.961411|2.008203|1.840674|1.902648|2.180659|2.476110|2.346030|1.691665|1.794457|2.976054|2.791141|2.169628|2.614918|5.056765|3.776552|2.412084|3.440946|4.081566|5.654163|8.905106|17.712161|8.894594|5.677136|6.755400|0.037830|0.038865|0.038505|0.046450|0.048779|0.061044|0.079123|0.070152|0.047716|0.042957|0.060508|0.058280|0.056518|0.063163|0.069613|0.060702|0.091494|0.100634|0.112380|0.098927|0.213377|0.500000| |1.284519|1.416153|1.519322|2.265020|1.611959|2.599267|1.696532|1.575976|1.617206|1.804633|1.992763|1.918391|1.498028|1.608335|2.723127|2.466900|1.960583|2.314108|4.259689|3.485907|2.346862|3.169090|3.590934|5.016768|5.652097|8.856968|17.736103|8.898940|7.754819|0.034017|0.035385|0.034930|0.040418|0.042037|0.050482|0.061407|0.056644|0.041754|0.038554|0.052217|0.053109|0.052399|0.062835|0.069618|0.058438|0.091182|0.088713|0.091003|0.092488|0.123728|0.212031|0.500000| 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