Version2.4 2021-04-30T08:20:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN1c2ccccc2[C@@H](CC1=O)[NH2+]Cc3cc[nH]n3 C41015605 RHF 6-31G(d) (6D,7F) CN1c2ccccc2[C@@H](CC1=O)[NH2+]Cc3cc[nH]n3 C01[X(C14H17N4O1)] 102 C1 319 CN1C(=O)C[C@H](c2c1cccc2)[NH2+]Cc1cc[nH]n1 CN1C(=O)C[C@H](c2c1cccc2)[NH2+]Cc1cc[nH]n1 CN1C(=O)C[C@@H]([NH2+]Cc2cc[nH]n2)c3ccccc13 InChIKey=AAIOLQRHVYGQSQ-GFCCVEGCSA-O InChI=1S/C14H16N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12,15H,8-9H2,1H3,(H,16,17)/p+1/t12-/m1/s1 InChI=1/C14H16N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12,15H,8-9H2,1H3,(H,16,17)/p+1/t12-/m1/s1/fC14H17N4O/h15-16H/q+1 CN1c2ccccc2[C@@H](CC1=O)[NH2+]Cc3cc[nH]n3 C01[X(C14H17N4O1)] 102 C01 319 CN1C(=O)C[C@H](c2c1cccc2)[NH2+]Cc1cc[nH]n1 CN1C(=O)C[C@H]([C]2[C]1[CH][CH][CH][CH]2)[NH2]C[C]1[CH][CH][NH][N]1 CN1[C]2[CH][CH][CH][CH][C]2[C@@H](CC1=O)[NH2]C[C]3[CH][CH]N[N]3 InChIKey=BWWHOUKFHCLCDT-GFCCVEGCSA-N InChI=1S/C14H17N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)/t12-/m1/s1 InChI=1/C14H17N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)/t12-/m1/s1/f/h16H 1421.5247760155 -832.5136174 1-A 5738.3951 68 251 319 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.65829 -15.84413 -15.77419 -15.73161 -15.72655 -11.48162 -11.45657 -11.44873 -11.41863 -11.40459 -11.40270 -11.38443 -11.37694 -11.37092 -11.36649 -11.35980 -11.35453 -11.34860 -11.34813 -1.53162 -1.53013 -1.48273 -1.39934 -1.28691 -1.26355 -1.22788 -1.19347 -1.14896 -1.14482 -1.12681 -1.08710 -1.02709 -0.97747 -0.96624 -0.95917 -0.94415 -0.91915 -0.88278 -0.87455 -0.84908 -0.83584 -0.81526 -0.79858 -0.77105 -0.76956 -0.76260 -0.75453 -0.73969 -0.73477 -0.73093 -0.72545 -0.72224 -0.71670 -0.70110 -0.68870 -0.68183 -0.66393 -0.64712 -0.63402 -0.63050 -0.61999 -0.60301 -0.54826 -0.54562 -0.50050 -0.47712 -0.46929 -0.43124 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.00574 0.01379 0.04164 0.05498 0.07990 0.08702 0.09833 0.11008 0.11575 0.12953 0.15031 0.15131 0.16491 0.16790 0.17760 0.17891 0.19057 0.19886 0.20474 0.20697 0.21556 0.21882 0.22924 0.23944 0.24959 0.25750 0.26821 0.27335 0.28716 0.30469 0.30708 0.32616 0.34748 0.37377 0.37796 0.39403 0.41200 0.41751 0.45269 0.46350 0.49452 0.52434 0.54233 0.56435 0.57165 0.58905 0.60315 0.60964 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0.9844 20.1667 1.1302 22.8587 1.1615 8.4235 8.1189 13.5362 2.0525 19.5016 25.8889 2.5384 83.7461 11.6906 6.3425 0.3243 18.3292 3.7664 11.3780 6.0344 4.9860 6.2672 71.0714 47.5482 17.4143 7.6711 23.4685 2.1371 16.3907 0.2022 0.1039 9.0436 70.3468 0.8930 7.8316 12.9581 0.0823 5.7845 21.4411 10.0687 24.8392 11.7279 16.1278 9.7090 86.5430 20.7924 2.6140 4.4762 7.8567 46.7708 11.5301 3.1066 11.6183 93.5311 49.2176 22.8801 48.1920 8.5036 85.2650 98.8985 51.8351 228.8487 22.7988 22.0286 43.1703 32.8577 13.1582 50.8905 94.9590 3.0724 15.0523 20.2605 26.3232 86.6072 52.5613 479.7140 25.5231 0.3730 3.5023 4.1526 19.6508 6.9341 1.5859 7.2668 0.5854 3.0931 6.8602 2.0709 0.5190 0.9584 75.3191 81.0089 158.0673 5.3568 3.2330 4.5036 0.2355 1.2900 1.9724 3.3389 0.4691 0.8921 1.7187 2.0556 0.9055 2.4716 0.9517 1.3851 1.2666 3.5910 4.2432 1.1941 1.5265 1.6143 0.9182 1.4034 3.6065 1.2572 0.2150 12.1845 1.8852 1.1630 3.9068 0.9816 1.1854 0.5576 2.3734 12.1469 3.8705 1.9011 2.4475 3.3681 0.3278 2.1222 9.6355 1.4477 2.7621 7.4128 0.5142 30.0685 4.5961 1.0306 1.1754 9.1100 8.7660 0.9613 3.2401 2.6211 5.3735 7.2827 0.8253 4.2758 10.7588 5.5301 2.7028 11.3747 11.6493 12.2644 10.9873 13.4231 8.5417 32.9984 9.8587 2.6451 4.7488 10.6009 2.8315 8.3442 9.6661 10.3654 16.3050 1.7669 1.6959 0.6590 13.5750 42.6411 5.5899 16.0398 92.6515 85.3218 67.5696 58.1805 50.2122 73.0328 39.0480 64.1567 52.0194 70.6586 170.8330 109.2815 56.9605 118.2225 27.0162 11.3292 75.3398 0.7464 0.7493 0.7450 0.5483 0.7218 0.7500 0.7472 0.7466 0.4286 0.0574 0.7497 0.6956 0.7381 0.3482 0.2247 0.6064 0.2385 0.3816 0.4595 0.7390 0.7335 0.7380 0.2859 0.1747 0.7008 0.7483 0.2476 0.0886 0.5180 0.1858 0.7389 0.4896 0.7088 0.6966 0.3524 0.2645 0.7494 0.3460 0.6273 0.7496 0.7268 0.1940 0.2056 0.5457 0.1901 0.4708 0.0821 0.6618 0.7283 0.7498 0.2478 0.6156 0.6392 0.4756 0.5909 0.6303 0.2901 0.6556 0.3669 0.3568 0.1922 0.2956 0.1405 0.3884 0.0938 0.3849 0.3691 0.4336 0.5636 0.7446 0.5180 0.6619 0.6863 0.7496 0.3524 0.7434 0.7205 0.5231 0.5759 0.4783 0.7147 0.4511 0.7234 0.4312 0.4099 0.0557 0.1739 0.0821 0.1921 0.7403 0.4544 0.5655 0.3689 0.6159 0.6850 0.2258 0.1652 0.7301 0.1542 0.0553 0.7250 0.2554 0.8548 0.8567 0.8539 0.7082 0.8384 0.8571 0.8553 0.8549 0.6000 0.1086 0.8569 0.8204 0.8493 0.5165 0.3670 0.7550 0.3852 0.5525 0.6296 0.8499 0.8462 0.8493 0.4447 0.2975 0.8241 0.8560 0.3969 0.1628 0.6825 0.3134 0.8498 0.6574 0.8296 0.8212 0.5211 0.4183 0.8568 0.5141 0.7709 0.8569 0.8418 0.3249 0.3411 0.7061 0.3195 0.6402 0.1517 0.7965 0.8428 0.8570 0.3972 0.7621 0.7799 0.6447 0.7428 0.7732 0.4497 0.7920 0.5369 0.5259 0.3224 0.4563 0.2464 0.5595 0.1715 0.5559 0.5392 0.6049 0.7209 0.8536 0.6825 0.7965 0.8140 0.8569 0.5212 0.8528 0.8376 0.6869 0.7309 0.6471 0.8336 0.6217 0.8395 0.6025 0.5814 0.1056 0.2963 0.1518 0.3223 0.8508 0.6249 0.7224 0.5389 0.7623 0.8131 0.3684 0.2835 0.8440 0.2672 0.1049 0.8406 0.4069 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 7 6 6 6 6 6 6 6 1 6 6 8 7 1 1 6 6 6 6 7 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 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 2975.33803 7940.18516 9408.13643 0.99996 -0.00539 -0.00734 0.00533 0.99995 -0.00850 0.00739 0.00846 0.99994 1 0.02911 0.01091 0.00921 0.60657 0.22729 0.19183 38.31 43.93 69.87 100.22 113.32 174.50 233.13 256.43 310.81 347.05 397.32 414.58 446.93 533.37 568.08 634.66 647.66 686.33 731.58 809.89 857.54 878.77 901.09 923.13 958.60 1023.31 1072.97 1083.46 1133.05 1139.46 1206.67 1243.90 1256.34 1273.21 1348.88 1366.11 1427.29 1447.79 1480.16 1483.23 1538.56 1560.16 1563.92 1586.16 1625.32 1639.18 1647.62 1675.94 1687.96 1692.41 1750.86 1752.24 1800.39 1809.94 1818.73 1865.87 1885.20 1905.00 1931.04 1958.72 1988.98 2011.94 2081.45 2094.00 2133.53 2147.13 2168.54 2202.13 2225.38 2247.93 2290.93 2310.26 2329.10 2352.69 2365.79 2370.19 2371.60 2392.36 2395.08 2410.09 2518.22 2568.50 2603.65 2629.59 2851.93 4663.07 4674.66 4703.92 4750.36 4766.69 4778.89 4802.18 4832.75 4871.51 4874.08 4901.20 4927.68 4970.70 4997.97 5240.57 5332.27 5623.48 0.328606 0.343780 0.344725 0.283733 -832.185012 -832.169837 -832.168893 -832.229885 2.045682D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CN1c2ccccc2[C@@H](CC1=O)[NH2+]Cc3cc[nH]n3 C41015605 RHF 6-31G(d) (6D,10F) C1 257.140236 |X|Y|Z| 62.608350 35.966305 22.912448 37.227727 17 6 7 13 4 |36.858105| |13.015801|53.358707| |7.651148|18.337307|36.858105| |6.606262|10.604659|13.721933|36.858105| |4.470014|6.993325|7.924869|13.743186|36.858105| |3.728582|6.155231|6.806163|7.894190|13.765605|36.858105| |3.893270|7.001101|7.882733|6.878697|7.996344|13.774223|36.858105| |5.074152|10.661716|13.616646|7.939746|6.908062|7.918160|13.744308|36.858105| |4.494220|9.263944|7.671076|5.066579|4.472246|5.019718|7.541655|12.679234|36.858105| |3.599976|6.756774|5.644752|4.206464|3.985662|4.722248|7.150791|8.857498|17.630505|0.500000| |5.011924|10.579330|6.836289|4.615587|3.850837|3.979835|5.166413|7.732281|12.543223|0.244984|36.858105| |7.846545|18.893560|7.826747|5.189372|3.954620|3.760641|4.481573|6.619634|7.580970|0.153070|12.552420|36.858105| |6.984120|11.475469|5.384920|4.079199|3.227285|3.053372|3.501210|4.687964|5.367039|0.119563|8.064815|15.964620|73.516695| |4.244387|7.925846|5.952887|4.303539|3.836018|4.192639|5.677609|7.759039|12.520105|0.254040|7.610091|6.271436|8.836199|53.358707| |5.072572|9.427051|6.542315|4.667226|3.963516|4.095658|5.199300|7.285316|9.123910|0.180952|6.941452|6.977740|9.849758|25.662078|0.500000| |3.747422|6.622336|5.381680|4.167642|3.919425|4.462456|6.078126|7.244951|9.146197|0.223598|5.651690|4.853275|7.074103|25.607230|0.332308|0.500000| |3.469852|5.948220|4.169078|3.250767|2.953513|3.185762|4.035926|4.950286|7.384391|0.190623|6.194585|5.107521|8.114498|17.331464|0.257045|0.259144|36.858105| |3.001338|4.811113|3.434249|2.838977|2.641477|2.835986|3.429065|3.919730|4.972836|0.132468|4.222295|3.838957|6.348435|10.654095|0.194333|0.215674|12.689860|36.858105| |2.579664|3.959297|2.778331|2.371882|2.218490|2.346061|2.736558|3.053370|3.701338|0.100355|3.380342|3.169248|5.491406|6.839959|0.133123|0.137217|7.249800|13.541169|36.858105| |2.360427|3.545909|2.544711|2.233940|2.125364|2.249326|2.566998|2.775265|3.191064|0.086867|2.856401|2.729536|4.692102|5.736904|0.114404|0.122777|5.211630|8.748062|13.936593|36.858105| |2.517295|3.823693|2.823415|2.485201|2.391255|2.561716|2.936964|3.129381|3.517491|0.095260|2.998094|2.858081|4.771849|6.547177|0.130409|0.151155|5.416368|9.122506|8.761489|14.250887|53.358707| |2.370042|3.546713|2.661565|2.399965|2.345676|2.513188|2.818494|2.925031|3.161089|0.085869|2.691338|2.592660|4.317877|5.625697|0.113666|0.132404|4.345237|6.293162|6.056448|9.068557|26.065707|0.500000| |2.927668|4.633550|3.460403|2.938279|2.798934|3.042391|3.634712|3.979105|4.651551|0.124087|3.741333|3.478064|5.625470|9.760101|0.185305|0.241734|7.879523|14.610069|8.481553|8.607284|19.563246|0.263056|53.358707| |17.624150|12.407344|7.072832|6.865893|4.708632|3.827166|3.865523|4.821534|4.124564|0.093240|4.235051|5.871722|9.326354|5.576554|0.138673|0.104414|3.314317|2.979392|2.561972|2.396269|3.534715|0.068831|4.079593|0.500000| |17.711255|12.521382|5.675847|4.843303|3.590548|3.136085|3.333274|4.262903|4.104234|0.092849|4.774077|7.665045|14.734099|5.503367|0.134771|0.097653|3.489553|3.035570|2.662186|2.409239|3.425869|0.065249|3.934971|0.300305|0.500000| |17.590735|12.283825|6.594117|6.452209|4.428388|3.593830|3.621520|4.499429|3.918335|0.090394|4.427453|6.346933|10.407664|4.843116|0.112269|0.089016|2.981344|2.595294|2.266823|2.088367|3.013741|0.058374|3.453823|0.299425|0.301516|0.500000| |7.452927|9.640221|8.887802|17.780882|8.962064|5.646224|4.960349|5.637309|4.119183|0.096723|4.003567|4.763057|7.039253|4.976806|0.112179|0.097460|2.891333|2.569613|2.195956|2.077292|3.105938|0.061442|3.592678|0.224808|0.145951|0.223582|0.500000| |3.906622|5.677600|5.653480|8.965366|17.731840|8.928870|5.671199|4.971385|3.571623|0.090649|3.187388|3.312649|4.992785|4.318755|0.091363|0.090377|2.541930|2.323566|1.992148|1.929760|2.937121|0.059414|3.358423|0.116287|0.089000|0.110950|0.217939|0.500000| |3.094683|4.905297|4.919526|5.625574|8.898204|17.747075|8.911362|5.636975|4.086531|0.112015|3.322441|3.115634|4.642826|4.829001|0.095229|0.106661|2.818905|2.572022|2.164763|2.103546|3.258639|0.066084|3.787722|0.088609|0.074178|0.083867|0.124274|0.214472|0.500000| |3.260874|5.681836|5.622050|4.953400|5.668564|8.928564|17.695352|8.929670|6.972503|0.216531|4.716820|3.895076|5.591769|7.435712|0.130973|0.169958|4.087568|3.505169|2.796326|2.630278|4.107672|0.080466|5.082084|0.089587|0.080280|0.084598|0.107624|0.124422|0.214902|0.500000| |4.202883|7.826072|4.980242|3.674491|3.169816|3.293959|4.140703|5.543467|8.679826|0.207298|17.635715|9.005753|13.667733|9.325026|0.169830|0.142363|6.845348|4.469366|3.663689|2.990772|4.138648|0.074650|5.097157|0.100546|0.117677|0.104112|0.091540|0.075089|0.079040|0.110384|0.500000| |4.547944|8.985516|6.334230|4.563864|3.894904|4.036027|5.120592|7.058648|9.019441|0.215979|17.552926|8.960101|11.592736|7.577648|0.141998|0.126899|4.717543|3.465711|2.872449|2.483820|3.541876|0.065997|4.296912|0.106500|0.117747|0.119243|0.110264|0.090120|0.094298|0.130393|0.303435|0.500000| |3.071101|5.246010|3.799967|3.018186|2.810657|3.103126|3.975666|4.670097|7.118589|0.215950|5.979026|4.530212|7.206702|12.397494|0.181424|0.212469|17.604881|8.860677|6.155779|4.599630|6.391743|0.107832|8.608583|0.080841|0.084934|0.075457|0.074280|0.067483|0.077433|0.116859|0.191407|0.133682|0.500000| |3.686836|6.227519|4.055629|3.153192|2.790945|2.917169|3.587249|4.500691|6.481204|0.159371|6.598049|5.764326|9.782603|12.326157|0.228272|0.182183|17.650021|8.855588|6.574385|4.651423|6.183649|0.103635|8.021312|0.095317|0.106928|0.087376|0.079643|0.067281|0.071523|0.098127|0.223531|0.135701|0.301143|0.500000| |2.454571|3.729008|2.570292|2.200630|2.047555|2.147325|2.485851|2.785026|3.389130|0.092353|3.249272|3.054465|5.445500|5.897205|0.115430|0.113968|6.256810|8.512613|17.817358|8.694711|8.065955|0.127164|7.911838|0.066789|0.071380|0.060452|0.057130|0.051352|0.055149|0.070345|0.100774|0.077409|0.156533|0.176262|0.500000| |2.116631|3.119222|2.237237|1.999424|1.913459|2.011710|2.253918|2.405422|2.706330|0.074026|2.470041|2.386581|4.152394|4.642220|0.093616|0.098769|4.056930|5.885948|8.572641|17.811181|12.311904|0.210431|8.061629|0.059857|0.060214|0.052578|0.052173|0.048822|0.052773|0.064085|0.071751|0.060694|0.102905|0.104465|0.194121|0.500000| 831.491803 -4767.968933 1795.869207 -113.430589 -2254.038512 1421.524878 -832.513634 2.001229 406180000000000C 42B77536D981F7FC 4245EAB60C9ECD88 4173F660A0000000 4028000000000000 42B0EAC0397CE800