Version2.1 2020-08-16T06:39:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(n(n1)c2ccccc2)C)c3[nH]c4cnn(c4n3)Cc5cccnc5 C48267944 RHF 6-31G(d) (6D,7F) Cc1c(c(n(n1)c2ccccc2)C)c3[nH]c4cnn(c4n3)Cc5cccnc5 C01[X(C21H19N7)] 135 C1 458 Cc1nn(c(c1c1nc2c([nH]1)cnn2Cc1cccnc1)C)c1ccccc1 Cc1nn(c(c1c1nc2c([nH]1)cnn2Cc1cccnc1)C)c1ccccc1 Cc1nn(c(C)c1c2[nH]c3cnn(Cc4cccnc4)c3n2)c5ccccc5 InChIKey=DPMVSYAHWJTLJK-UHFFFAOYSA-N InChI=1S/C21H19N7/c1-14-19(15(2)28(26-14)17-8-4-3-5-9-17)20-24-18-12-23-27(21(18)25-20)13-16-7-6-10-22-11-16/h3-12H,13H2,1-2H3,(H,24,25) InChI=1/C21H19N7/c1-14-19(15(2)28(26-14)17-8-4-3-5-9-17)20-24-18-12-23-27(21(18)25-20)13-16-7-6-10-22-11-16/h3-12H,13H2,1-2H3,(H,24,25)/f/h24H Cc1c(c(n(n1)c2ccccc2)C)c3[nH]c4cnn(c4n3)Cc5cccnc5 C01[X(C21H19N7)] 135 C01 458 Cc1nn(c(c1c1nc2c([nH]1)cnn2Cc1cccnc1)C)c1ccccc1 C[C]1[N][N@]([C]([C]1[C]1[N][C]2[C]([CH][N][N]2C[C]2[CH][CH][CH][N][CH]2)N1)C)[C]1[CH][CH][CH][CH][CH]1 C[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](C)[C]1[C]3[N][C]4[C]([CH][N]N4C[C]5[CH][CH][CH][N][CH]5)N3 InChIKey=DPMVSYAHWJTLJK-UHFFFAOYSA-N InChI=1S/C21H19N7/c1-14-19(15(2)28(26-14)17-8-4-3-5-9-17)20-24-18-12-23-27(21(18)25-20)13-16-7-6-10-22-11-16/h3-12H,13H2,1-2H3,(H,24,25) InChI=1/C21H19N7/c1-14-19(15(2)28(26-14)17-8-4-3-5-9-17)20-24-18-12-23-27(21(18)25-20)13-16-7-6-10-22-11-16/h3-12H,13H2,1-2H3,(H,24,25)/f/h24H 2374.1884387411 -1187.3900826 1-A 14822.5426 97 361 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.65314 -15.62705 -15.62179 -15.58524 -15.57733 -15.55567 -15.55045 -11.32577 -11.29569 -11.29000 -11.27525 -11.27235 -11.27131 -11.26280 -11.26143 -11.25478 -11.24914 -11.24706 -11.24689 -11.24617 -11.24489 -11.24410 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635.8192 644.8390 673.1794 678.9822 690.1294 702.9365 732.5023 743.4359 764.3625 765.3301 774.8818 793.0987 815.1686 829.6417 844.1625 863.2349 879.5707 882.0844 924.3378 939.4076 952.3634 966.4701 1021.4775 1044.6079 1059.9892 1066.5085 1091.4686 1100.9795 1103.0457 1103.7587 1121.3406 1122.0597 1126.5730 1130.2601 1138.3544 1150.0114 1153.3779 1167.5763 1171.4673 1174.3417 1182.4072 1198.2599 1201.8511 1217.3777 1250.4950 1279.5739 1286.2660 1296.1737 1328.2441 1336.3804 1347.2016 1350.9110 1390.0274 1410.1951 1432.9050 1468.1664 1475.0554 1501.6895 1513.9153 1530.3669 1536.7407 1563.2024 1572.7748 1580.1819 1590.5598 1597.7315 1617.2234 1618.3836 1625.9968 1629.7125 1630.9920 1636.2640 1641.1794 1656.8516 1664.6677 1684.6790 1709.0227 1755.0873 1767.3606 1790.2562 1791.0592 1795.3435 1810.8283 1813.2047 3197.2379 3229.4137 3256.7741 3259.5171 3294.8440 3313.0654 3314.7466 3341.2502 3361.1067 3363.5876 3365.1157 3369.7639 3375.1666 3387.3024 3393.5816 3397.3771 3408.1136 3444.5966 3944.7904 5.5167 5.0623 4.5081 4.7362 4.1037 5.4613 4.8298 6.8571 3.5091 1.8565 2.1707 3.4690 3.1293 1.0974 6.1341 6.6295 4.4421 3.7087 3.3430 3.8383 3.5553 2.7928 2.8874 4.8114 2.5596 3.2027 2.9836 4.5915 2.1996 4.5075 3.6124 3.9583 4.1956 5.8811 5.9684 4.5488 6.8571 6.1188 6.1465 6.3357 5.2528 4.7170 2.0820 2.0430 7.5021 6.4178 8.0511 1.7915 3.3510 4.2254 2.8754 3.0245 1.2454 1.2958 2.0650 1.4162 7.8710 1.4142 4.8107 1.6546 1.4422 1.6133 4.6062 3.2732 1.3277 1.4106 2.2581 2.5018 1.8745 1.5037 2.8452 1.6263 1.6761 3.5675 2.2776 2.4333 3.8535 2.6443 3.0907 1.1651 2.0776 1.5888 1.7746 1.5556 2.5463 2.0712 3.5160 3.1310 1.4296 1.2272 3.2825 1.6115 2.9000 1.9105 1.3938 2.9195 3.0716 2.4040 2.8375 1.8940 1.1658 1.1891 1.1889 1.2362 1.2019 2.2072 2.9078 3.7475 7.5332 6.5978 7.3574 5.1385 6.3297 6.5040 5.4149 5.4641 1.0471 1.0424 1.0634 1.0940 1.0982 1.1005 1.1051 1.1015 1.0884 1.0872 1.0921 1.0936 1.0913 1.0949 1.0983 1.0970 1.0958 1.0978 1.0814 0.0005 0.0007 0.0014 0.0037 0.0058 0.0105 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1.0074 1.3381 1.4600 4.2410 1.3897 3.9757 7.3966 4.3132 33.0805 16.7737 1.4294 28.7742 2.1584 0.0563 5.7453 31.3373 0.6361 6.9995 8.8114 2.9880 13.4805 0.1286 1.7156 12.3679 3.7908 10.0871 11.1758 3.8432 7.1639 20.7735 58.9716 21.4092 3.7263 19.9602 37.2147 26.2060 4.6811 22.2559 20.5312 0.0370 9.3962 30.7867 5.2671 1.8506 1.1585 4.0030 2.4962 4.5550 1.6181 1.2723 56.6701 0.5545 0.6096 16.4508 9.4606 3.4480 3.2453 37.4904 3.8813 2.2693 34.5040 28.0240 2.8022 28.3230 15.0820 42.9283 1.3187 1.6322 2.0365 15.0144 4.5059 19.6547 10.4571 18.0983 103.0496 4.7515 6.4456 68.8298 35.3578 81.5888 64.3966 10.3204 84.4691 49.8862 39.0597 11.5070 36.2168 2.7794 8.7938 22.6008 38.8723 1.0736 19.2029 32.4189 322.3449 33.1344 145.9288 208.4020 27.5463 10.1384 57.3844 48.8476 21.9425 36.0239 14.8401 24.8930 21.8696 16.5756 13.9484 8.1849 7.8214 14.2282 0.4305 20.3271 24.0317 12.1137 42.2430 21.5891 12.2639 3.4040 20.3758 84.6068 2.6706 1.8708 5.3476 4.3506 5.6288 2.8833 5.2131 2.8380 2.3779 1.1983 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6 6 6 6 6 6 6 6 7 1 6 6 7 7 6 7 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 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 5149.5126 22967.3096 25966.5047 1.00000 -0.00069 0.00106 0.00070 0.99984 -0.01794 -0.00105 0.01794 0.99984 1 0.01682 0.00377 0.00334 0.35047 0.07858 0.06950 18.30 22.72 33.20 52.56 70.74 82.02 84.91 144.08 175.03 224.40 231.94 247.09 277.85 310.02 336.48 369.13 403.18 410.80 436.63 464.04 501.49 522.62 556.41 595.94 634.69 656.32 662.91 671.75 686.41 743.27 783.88 876.33 914.80 927.78 968.55 976.90 992.94 1011.37 1053.91 1069.64 1099.75 1101.14 1114.88 1141.09 1172.85 1193.67 1214.56 1242.00 1265.51 1269.12 1329.92 1351.60 1370.24 1390.53 1469.68 1502.96 1525.09 1534.47 1570.38 1584.06 1587.04 1588.06 1613.36 1614.39 1620.89 1626.19 1637.84 1654.61 1659.45 1679.88 1685.48 1689.62 1701.22 1724.03 1729.20 1751.53 1799.18 1841.02 1850.65 1864.90 1911.05 1922.75 1938.32 1943.66 1999.94 2028.96 2061.63 2112.36 2122.28 2160.60 2178.19 2201.86 2211.03 2249.10 2262.87 2273.53 2288.46 2298.78 2326.82 2328.49 2339.45 2344.79 2346.63 2354.22 2361.29 2383.84 2395.09 2423.88 2458.90 2525.18 2542.84 2575.78 2576.93 2583.10 2605.38 2608.80 4600.11 4646.41 4685.77 4689.72 4740.55 4766.76 4769.18 4807.31 4835.88 4839.45 4841.65 4848.34 4856.11 4873.57 4882.61 4888.07 4903.52 4956.01 5675.67 0.403639 0.425326 0.426271 0.348261 -1186.986443 -1186.964756 -1186.963812 -1187.041821 2.616435D-04 MUNgauss RevisionA2.0 retrievium 16-Aug-2020 DUDE Cc1c(c(n(n1)c2ccccc2)C)c3[nH]c4cnn(c4n3)Cc5cccnc5 C48267944 RHF 6-31G(d) (6D,10F) C1 369.170194 |X|Y|Z| 48.453436 27.228675 108.320670 52.282235 26 6 7 19 7 |36.858105| 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|3.704712|4.075244|5.417188|4.409180|4.675338|4.521422|2.795097|2.620757|2.214467|2.021299|2.098679|2.434250|4.312074|9.101825|11.990710|0.169114|14.025044|8.657983|11.795573|19.303733|36.858105| |4.172813|5.056837|7.778557|6.270810|6.025082|5.562180|3.451875|3.220687|2.629419|2.353863|2.440438|2.890084|6.119390|14.555212|11.605754|0.166800|8.386840|5.509992|7.292900|10.236987|13.988747|53.358707| |2.510271|2.716149|3.318861|3.073580|3.452822|3.263241|2.215334|2.178503|1.909494|1.738058|1.756674|1.959150|3.299847|4.273931|5.551915|0.094190|5.293707|5.422671|10.691977|17.940892|7.560478|7.874543|36.858105| |2.380807|2.543139|3.020466|2.814605|3.237782|3.085816|2.099392|2.099601|1.849681|1.671808|1.672053|1.849305|2.972532|3.729119|4.834504|0.083913|4.361280|4.468708|8.021343|10.468697|5.669588|6.521512|12.589890|36.858105| |2.509141|2.720017|3.238605|3.057444|3.514555|3.323481|2.277242|2.314932|2.020490|1.797656|1.780439|1.971225|3.226328|3.885880|4.809687|0.083595|4.062679|3.870631|6.246383|8.046016|5.254632|6.793015|7.518013|13.720401|36.858105| |2.277787|2.422031|2.771457|2.639206|3.140608|3.007434|2.072768|2.130435|1.887045|1.681843|1.653764|1.809240|2.736883|3.176778|4.023239|0.072209|3.288348|3.203774|4.975573|5.803450|3.915283|5.156590|5.024608|7.976042|13.789083|36.858105| |2.027741|2.112224|2.369004|2.245964|2.715424|2.630879|1.809107|1.846441|1.659731|1.499569|1.479952|1.606948|2.313733|2.706455|3.552242|0.064855|2.946277|3.011504|4.741629|5.195137|3.369682|4.270931|4.507348|7.018244|8.019118|13.747568|36.858105| |1.957562|2.025690|2.277617|2.143611|2.582339|2.508961|1.717157|1.733614|1.563159|1.425617|1.416855|1.539499|2.213312|2.645718|3.550566|0.064825|3.037046|3.241438|5.325246|5.640454|3.449911|4.186993|5.060058|7.962014|6.882020|8.000536|14.443932|53.358707| |2.096588|2.187858|2.511757|2.346222|2.775145|2.681157|1.826294|1.827765|1.635762|1.493058|1.492589|1.633695|2.443946|3.006911|4.043855|0.072486|3.598565|3.915253|6.924363|7.559632|4.241128|4.915239|7.543050|13.739381|8.038970|7.063425|8.426620|19.622252|36.858105| |17.518223|8.849184|6.193865|4.556726|6.276051|8.428565|3.550495|2.926061|2.469340|2.399665|2.713166|3.356643|3.425428|5.436020|8.395491|0.230444|4.328458|3.470081|3.936942|4.021550|3.661245|5.393557|2.468936|2.299742|2.367341|2.137798|1.929650|2.573333|2.040621|0.500000| |17.615822|8.992189|5.479330|4.435886|6.796887|10.340681|3.936697|3.240330|2.723508|2.640198|2.984127|3.702594|3.290595|4.410935|6.054312|0.142447|3.396794|2.812461|3.336745|3.467832|3.075632|4.668175|2.212182|2.126980|2.252243|2.083431|1.868031|2.443211|1.898475|0.302327|0.500000| |17.564260|8.865344|6.485676|4.618533|6.194015|8.114760|3.478853|3.000907|2.496782|2.349595|2.562730|3.113739|3.470038|5.911331|8.759724|0.209418|4.600494|3.642121|4.177993|4.327379|3.977152|5.927508|2.662546|2.568582|2.725078|2.486320|2.208780|2.888970|2.264234|0.300796|0.300697|0.500000| |3.263780|4.261387|4.570828|6.343704|9.748390|6.943856|8.924717|17.738383|8.903310|5.642850|4.955925|5.642519|6.472061|3.623794|3.970912|0.076647|2.577516|2.180328|2.903141|3.320001|2.821602|4.804856|2.366224|2.307490|2.597582|2.387625|2.035056|2.571438|1.987884|0.080045|0.088090|0.085339|0.500000| |2.416320|2.900275|2.955234|3.668211|5.678490|4.666233|5.656684|8.934705|17.722000|8.912452|5.647329|4.951330|3.851971|2.501805|2.922204|0.057667|1.950086|1.712844|2.295984|2.558351|2.090534|3.344961|1.854217|1.815335|1.994675|1.881813|1.655861|2.111691|1.612614|0.061442|0.067374|0.063104|0.215207|0.500000| |2.264670|2.636665|2.573729|3.067665|4.924858|4.310140|4.956424|5.643046|8.916385|17.721580|8.906535|5.642343|3.067945|2.181978|2.633414|0.053220|1.746381|1.548873|2.050302|2.236631|1.821270|2.842086|1.597536|1.543024|1.652672|1.558258|1.400089|1.814334|1.389770|0.058999|0.064495|0.057822|0.124080|0.214718|0.500000| |2.664728|3.092893|2.884078|3.366265|5.700870|5.243647|5.658214|4.954219|5.649282|8.907617|17.721833|8.944365|3.146363|2.383874|2.921351|0.060419|1.891764|1.663796|2.159721|2.328911|1.924559|2.991639|1.623449|1.543364|1.629050|1.519057|1.371997|1.797082|1.389093|0.070678|0.077007|0.065570|0.107582|0.124109|0.214658|0.500000| |3.965196|4.955954|4.331809|5.100694|9.889470|9.433783|8.945723|5.650569|4.953752|5.634355|8.887500|17.751933|4.192840|3.299434|3.976675|0.083619|2.452238|2.085569|2.646543|2.865997|2.454810|3.913540|1.939191|1.816534|1.914715|1.752593|1.567403|2.058456|1.610546|0.104551|0.113440|0.091673|0.124393|0.107545|0.123909|0.214525|0.500000| |3.384415|4.514084|6.084743|8.900712|8.491809|6.188518|5.437949|5.810952|4.312026|3.486286|3.399942|4.004058|17.565768|5.318818|5.245570|0.094585|3.495144|2.849513|3.889872|4.758123|4.191441|8.022820|3.416384|3.180008|3.586780|3.046112|2.515894|3.216340|2.586704|0.085594|0.084723|0.090985|0.200477|0.111735|0.082826|0.080188|0.100244|0.500000| |3.298816|4.440675|5.579390|8.905937|9.660949|6.526939|6.884951|6.651572|5.005807|4.226834|4.278911|5.183429|17.606914|4.568288|4.778156|0.089928|3.114145|2.575319|3.446206|4.047334|3.517082|6.249182|2.847972|2.582934|2.768175|2.404280|2.069564|2.705644|2.174501|0.086033|0.083888|0.084534|0.187527|0.121377|0.097668|0.099158|0.127565|0.300889|0.500000| |3.520905|4.670844|6.820441|8.991160|7.810665|6.015845|4.719462|4.417428|3.502195|3.075300|3.170115|3.803301|17.653383|6.514053|6.264574|0.110779|4.167213|3.304547|4.468022|5.535916|5.064200|9.954285|3.800059|3.261378|3.430501|2.826024|2.403485|3.183790|2.640287|0.093408|0.085428|0.092904|0.131940|0.088854|0.074045|0.077145|0.101129|0.303968|0.299670|0.500000| |3.134883|2.988352|3.310846|2.750269|3.275063|3.392541|2.046869|1.900100|1.672994|1.582393|1.664796|1.887954|2.580734|4.308356|7.820991|0.148348|8.438037|17.800568|12.570095|8.215096|5.856306|5.815060|4.280753|3.715683|3.264166|2.817849|2.717891|4.000510|3.440243|0.092670|0.074769|0.095296|0.054909|0.044018|0.040384|0.043670|0.054321|0.068922|0.063640|0.078752|0.500000| |2.514873|2.800622|3.501564|3.358708|3.702064|3.410207|2.386507|2.366347|2.065588|1.865362|1.875020|2.091367|3.786724|4.414815|5.395681|0.091589|4.817984|4.563746|7.979323|12.673853|7.088645|8.514109|17.596256|8.887329|6.939094|4.672780|4.025609|5.818458|5.751294|0.068335|0.061696|0.072846|0.071849|0.055788|0.047486|0.047855|0.057034|0.110091|0.090094|0.124654|0.102193|0.500000| |2.259789|2.410713|2.873214|2.683916|3.078116|2.926933|2.003472|1.966858|1.748322|1.608084|1.627849|1.799870|2.877169|3.589015|4.823335|0.084373|4.553768|5.021173|10.167240|12.699571|5.786916|6.171091|17.632046|8.882140|5.600130|4.212040|4.062971|6.567018|7.234860|0.062560|0.055839|0.066057|0.058642|0.047250|0.041340|0.042121|0.049713|0.081552|0.070757|0.091660|0.115355|0.302276|0.500000| |2.769380|3.097009|3.812699|3.643898|4.073944|3.777730|2.605491|2.661475|2.279361|2.000614|1.977201|2.210194|3.908726|4.575666|5.322683|0.090970|4.331038|3.862989|5.975141|8.066082|5.873481|8.435695|6.934787|8.891654|17.700176|8.898855|5.667625|6.744774|5.677487|0.071654|0.068518|0.083015|0.084414|0.062277|0.050626|0.049759|0.059202|0.124558|0.090477|0.114987|0.089359|0.201559|0.140660|0.500000| |2.283198|2.438379|2.754213|2.658528|3.207056|3.066389|2.134027|2.223498|1.970761|1.741599|1.698507|1.851069|2.741203|3.054863|3.811956|0.069198|3.003112|2.858993|4.279298|4.936335|3.506226|4.831927|4.074506|5.646626|8.877487|17.731937|8.899868|7.761274|5.052418|0.058774|0.058605|0.069199|0.069967|0.054981|0.044835|0.043173|0.049440|0.086120|0.067171|0.076750|0.070670|0.109759|0.096416|0.212671|0.500000| 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