Version2.4 2021-04-30T12:57:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]([C@@H](c1cnn(c1)C)N(C)Cc2ccncc2)[NH3+] C43127313 RHF 6-31G(d) (6D,7F) C[C@@H]([C@@H](c1cnn(c1)C)N(C)Cc2ccncc2)[NH3+] C01[X(C14H22N5)] 117 C1 329 CN([C@H](c1cnn(c1)C)[C@@H]([NH3+])C)Cc1ccncc1 CN([C@H](c1cnn(c1)C)[C@@H]([NH3+])C)Cc1ccncc1 C[C@H]([NH3+])[C@H](N(C)Cc1ccncc1)c2cnn(C)c2 InChIKey=LHCDUJOSOLJCFS-FZMZJTMJSA-O InChI=1S/C14H21N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9,15H2,1-3H3/p+1/t11-,14-/m0/s1 InChI=1/C14H21N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9,15H2,1-3H3/p+1/t11-,14-/m0/s1/fC14H22N5/h15H/q+1 C[C@@H]([C@@H](c1cnn(c1)C)N(C)Cc2ccncc2)[NH3+] C01[X(C14H22N5)] 117 C01 329 CN([C@H](c1cnn(c1)C)[C@@H]([NH3+])C)Cc1ccncc1 C[C@@H]([C@@H]([C]1[CH][N][N]([CH]1)C)N(C[C]1[CH][CH][N][CH][CH]1)C)[NH3] C[C@H]([NH3])[C@@H]([C]1[CH][N]N(C)[CH]1)N(C)C[C]2[CH][CH][N][CH][CH]2 InChIKey=GYSKQWRXGAVZTQ-FZMZJTMJSA-N InChI=1S/C14H22N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9H2,1-3,15H3/t11-,14-/m0/s1 InChI=1/C14H22N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9H2,1-3,15H3/t11-,14-/m0/s1 1459.2487985120 -814.941951 1-A 6351.2595 70 259 329 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.87089 -15.77147 -15.70654 -15.68074 -15.63333 -11.46369 -11.43059 -11.39829 -11.38610 -11.37701 -11.37640 -11.37583 -11.35794 -11.35657 -11.34283 -11.34275 -11.34264 -11.31384 -11.31218 -1.52260 -1.49758 -1.37131 -1.33797 -1.25457 -1.23078 -1.19826 -1.18384 -1.11668 -1.10940 -1.07970 -1.05917 -1.02804 -0.97432 -0.95105 -0.94480 -0.93672 -0.91276 -0.90582 -0.89281 -0.84474 -0.83523 -0.79388 -0.78375 -0.77582 -0.77168 -0.75840 -0.74215 -0.72729 -0.72322 -0.71607 -0.70639 -0.69971 -0.69300 -0.68062 -0.67191 -0.67033 -0.65975 -0.65905 -0.64755 -0.64394 -0.63105 -0.60881 -0.59082 -0.57124 -0.48408 -0.48200 -0.47879 -0.46299 -0.45030 -0.41982 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.00246 0.03738 0.04767 0.06114 0.06419 0.07974 0.09284 0.09965 0.11530 0.12629 0.13799 0.14140 0.15420 0.17018 0.17422 0.17892 0.19091 0.19429 0.20349 0.21340 0.21982 0.22305 0.22890 0.23642 0.23846 0.24276 0.24880 0.25426 0.26526 0.27628 0.27918 0.29917 0.30636 0.31453 0.32485 0.33593 0.35070 0.36919 0.39122 0.41117 0.41897 0.44730 0.45769 0.49346 0.52325 0.54549 0.55326 0.57168 0.57334 0.57419 0.59579 0.60511 0.62179 0.63053 0.64266 0.64724 0.65642 0.67465 0.67931 0.68117 0.70388 0.72452 0.73185 0.73782 0.74011 0.74519 0.75127 0.76213 0.77137 0.78493 0.79556 0.80874 0.81225 0.82656 0.83443 0.84426 0.85401 0.86502 0.86784 0.87742 0.87994 0.89596 0.90270 0.91735 0.92646 0.93555 0.94372 0.94729 0.95877 0.96378 0.96888 0.98113 0.99244 1.00068 1.01335 1.02130 1.02434 1.02516 1.02847 1.03355 1.04019 1.04354 1.04892 1.06300 1.06685 1.07040 1.07828 1.08443 1.09473 1.10089 1.10925 1.11619 1.12904 1.13868 1.14379 1.14916 1.16218 1.16710 1.17339 1.19603 1.22635 1.23562 1.24278 1.26176 1.30072 1.31361 1.32699 1.33476 1.34809 1.38107 1.39748 1.43393 1.43722 1.46433 1.46972 1.48845 1.52253 1.53971 1.55227 1.57036 1.57526 1.59170 1.61321 1.62101 1.63189 1.65622 1.66513 1.69225 1.69441 1.71044 1.71737 1.72237 1.73364 1.73793 1.79196 1.81666 1.82052 1.88322 1.91161 1.91834 1.93300 1.94777 1.96440 2.00327 2.04163 2.05658 2.06144 2.06783 2.09202 2.10293 2.10825 2.12821 2.13538 2.15272 2.17608 2.19337 2.19601 2.20343 2.22444 2.24844 2.25231 2.28036 2.29247 2.29616 2.31006 2.32152 2.33508 2.34763 2.37420 2.38044 2.40957 2.42803 2.44503 2.45229 2.46243 2.46355 2.46558 2.47657 2.48951 2.51540 2.51952 2.52652 2.54736 2.55923 2.57116 2.58183 2.59568 2.60861 2.62863 2.64478 2.65829 2.66680 2.70104 2.72068 2.73830 2.76123 2.78979 2.83672 2.84382 2.85432 2.87094 2.88059 2.91328 2.95378 2.97857 2.99366 2.99855 3.01643 3.02736 3.07347 3.10042 3.12253 3.16611 3.19503 3.20825 3.32807 3.35911 3.40144 3.43841 3.73388 4.02598 4.16527 4.31029 4.37725 4.40802 4.45353 4.46591 4.50791 4.53251 4.55618 4.58019 4.64843 4.67178 4.67970 4.69601 4.77927 4.79785 4.98018 5.00338 11.49073 11.8842 9.3328 -4.4359 15.7484 |XX|YY|ZZ|XY|XZ|YZ| -85.6702 -70.5285 -106.0480 7.8956 -14.3165 0.3854 |XX|YY|ZZ|XY|XZ|YZ| 1.7453 16.8871 -18.6324 7.8956 -14.3165 0.3854 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1.3941 1.8955 1.8699 1.8779 4.7491 2.0453 2.8719 2.2569 2.4444 2.0253 2.3152 3.0467 1.9095 2.6789 2.3007 1.8275 1.6154 1.7286 2.3249 1.6875 1.6951 1.7448 1.8709 1.7723 2.5803 3.6831 7.5193 12.3950 10.1639 2.0475 2.0742 6.1791 6.3361 6.5967 6.3702 6.7598 6.4367 6.9779 6.8193 7.0152 7.2095 7.2185 7.2914 7.3128 7.2712 7.3051 7.4099 7.4677 7.5400 7.6987 7.9582 8.8506 9.0294 0.3145 0.4962 2.1313 2.5719 0.1279 8.1436 1.9478 3.9828 3.4508 3.1207 0.7574 4.4031 1.1071 0.4877 8.8961 2.2091 0.8610 3.8051 3.1720 6.1183 17.9707 8.6694 0.2931 4.3238 1.1923 19.4746 1.4101 23.6994 1.3912 1.5424 8.2321 13.2765 8.1705 20.7216 5.7610 14.0184 23.2505 12.9155 18.0680 19.8627 0.5467 23.4351 69.2258 15.9411 24.6922 1.9359 7.5251 10.0298 27.2097 0.0133 82.4859 13.1820 6.1293 1.9538 14.5191 12.9150 6.6408 5.5358 0.8502 55.3958 23.7012 22.8680 11.0260 3.5046 6.5795 15.4433 19.3384 12.4452 11.9014 39.0069 31.5071 1.8094 8.8758 48.3709 2.6817 25.6680 9.0860 44.8912 22.0049 3.7319 7.2561 11.3752 15.2819 14.2965 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0.7203 0.8539 0.8571 0.8523 0.5348 0.8377 0.1234 0.8073 0.1994 0.6060 0.8524 0.4522 0.8150 0.4979 0.7373 0.3306 0.2720 0.7826 0.6432 0.4063 0.5858 0.8555 0.6390 0.8515 0.3095 0.2840 0.8530 0.1409 0.2214 0.4573 0.7763 0.8230 0.8565 0.8499 0.8367 0.8427 0.6518 0.2517 0.2882 0.1736 0.7312 0.8556 0.8463 0.8500 0.8130 0.3195 0.7466 0.8139 0.7481 0.7305 0.8415 0.7954 0.8236 0.4757 0.5425 0.7785 0.8469 0.6987 0.6574 0.7576 0.4818 0.6722 0.8392 0.4328 0.7153 0.8418 0.6250 0.6443 0.8178 0.5252 0.5890 0.6947 0.8549 0.8530 0.8454 0.8541 0.8246 0.8440 0.7958 0.7936 0.8565 0.6700 0.4213 0.8549 0.8566 0.7811 0.8138 0.3331 0.2245 0.6754 0.1051 0.3731 0.0399 0.8562 0.3279 0.3267 0.8282 0.6935 0.8563 0.8121 0.8537 0.7277 0.2972 0.2770 0.4427 0.4720 0.1024 0.7675 0.7743 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 37 38 39 40 41 6 6 1 6 1 6 6 7 7 6 6 7 6 6 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 3401.3762 8157.2797 10659.7714 0.99996 -0.00600 -0.00593 0.00603 0.99997 0.00522 0.00590 -0.00526 0.99997 1 0.02546 0.01062 0.00813 0.53059 0.22124 0.16930 36.37 49.63 57.52 80.50 93.64 123.71 158.69 175.92 217.56 248.54 310.97 320.22 334.36 353.28 378.19 396.46 419.36 457.18 531.55 542.27 576.29 607.93 633.50 663.57 721.93 784.54 834.42 980.75 1031.22 1057.61 1070.58 1096.71 1159.71 1231.07 1250.44 1286.31 1317.91 1346.32 1390.44 1409.37 1413.04 1442.13 1482.52 1501.27 1549.03 1573.21 1585.50 1591.87 1593.72 1630.26 1661.70 1686.46 1692.09 1700.57 1709.22 1751.09 1795.96 1812.75 1814.03 1860.36 1877.20 1900.25 1912.69 1925.63 1945.70 1969.13 2043.82 2094.54 2119.73 2153.10 2179.57 2185.84 2193.43 2216.14 2235.99 2255.34 2272.49 2276.46 2302.37 2327.06 2334.02 2346.25 2351.50 2360.85 2366.86 2377.73 2390.85 2392.69 2405.45 2418.44 2514.18 2559.15 2608.23 2614.00 2633.12 4522.67 4563.76 4620.23 4629.35 4663.06 4682.64 4713.15 4724.78 4755.79 4788.47 4806.80 4807.05 4815.70 4842.01 4851.87 4872.40 4894.38 4913.92 4958.12 5196.66 5338.61 5382.53 0.386331 0.404565 0.405509 0.337836 -814.555620 -814.537386 -814.536442 -814.604115 2.269764D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@H]([C@@H](c1cnn(c1)C)N(C)Cc2ccncc2)[NH3+] C43127313 RHF 6-31G(d) (6D,10F) C1 260.187521 |X|Y|Z| 42.088665 64.924504 19.087635 37.363020 14 6 7 10 4 |36.858105| |12.526927|36.858105| |8.866199|17.626518|0.500000| |7.301577|12.239527|0.242603|36.858105| |6.810599|8.921706|0.174156|17.541084|0.500000| |4.873782|7.566731|0.191231|12.575188|0.251387|36.858105| |4.104238|6.074348|0.182415|7.150124|0.153435|13.444998|36.858105| |3.251724|4.382201|0.126558|5.113660|0.122560|8.470949|14.610707|53.358707| |3.157931|4.139797|0.111807|5.210502|0.134182|8.717104|9.084229|19.600236|53.358707| |3.778272|5.090355|0.128585|7.382590|0.197182|13.857283|8.724643|11.765107|19.445671|36.858105| |2.565547|3.165340|0.085685|3.786660|0.102228|5.279198|5.481077|10.811770|17.854043|7.595399|36.858105| |6.143535|7.579871|0.186525|13.200784|0.260315|7.724222|5.571671|5.815108|5.871177|5.614682|3.324743|53.358707| |5.179413|6.224231|0.185826|7.676094|0.157572|6.143063|5.450088|5.658200|5.304019|4.559839|3.064025|17.895171|36.858105| |5.745818|5.679088|0.136481|7.638239|0.209914|5.100630|3.942139|4.450021|4.619974|4.281228|2.788274|17.858850|7.791509|36.858105| |3.946961|3.979628|0.101556|5.134046|0.142796|4.109259|3.354093|3.989678|4.204357|3.747934|2.640649|10.461295|6.145415|12.543559|36.858105| |3.408228|3.264705|0.084933|3.848110|0.107733|3.184653|2.724244|3.302257|3.434256|2.946649|2.219781|7.020550|4.663517|7.557788|13.752166|36.858105| |2.738422|2.679105|0.070799|3.124605|0.087574|2.739060|2.403554|2.996016|3.132808|2.620595|2.079342|5.381692|3.730897|5.030974|7.980856|13.740148|36.858105| |2.504063|2.533670|0.067285|3.019658|0.084517|2.758098|2.433355|3.094424|3.278544|2.716164|2.208143|5.105156|3.547602|4.425680|6.836224|7.993248|14.449711|53.358707| |2.693242|2.819695|0.074507|3.519411|0.098189|3.275856|2.835239|3.615673|3.899932|3.280475|2.602532|6.047651|4.079727|5.017776|7.990722|7.071296|8.443587|19.630293|36.858105| |3.315589|3.541629|0.091865|4.722466|0.131047|4.204794|3.456383|4.260927|4.619842|4.086818|2.947444|8.841137|5.442417|7.494199|13.730814|8.031767|7.059357|10.868470|13.765711|36.858105| |7.739676|12.485581|0.255023|7.656774|0.196565|6.711145|5.787103|6.096320|5.813789|5.060315|3.313042|6.818188|4.278855|4.106026|3.149592|2.661469|2.265518|2.967410|2.417014|2.930469|53.358707| |7.057337|8.980864|0.224274|5.623698|0.145125|5.094798|4.826013|5.291273|4.922865|4.052403|2.916867|5.642435|3.757855|3.531606|2.781032|2.415817|2.075589|2.706022|2.171028|2.577464|25.668303|0.500000| |5.685851|9.062388|0.220681|7.270604|0.180934|7.987907|7.350938|7.663453|7.118915|6.010630|3.897151|6.489265|4.165422|3.782732|3.011030|2.526533|2.186313|2.913441|2.401960|2.897810|25.593383|0.322068|0.500000| |7.137675|9.010637|0.180348|6.913718|0.208233|5.918071|4.827251|5.426714|5.491624|4.909767|3.226281|6.326926|3.807994|4.049676|3.123664|2.652298|2.261566|2.959899|2.404588|2.904399|25.661903|0.324989|0.324661|0.500000| |17.642760|8.896991|0.213801|6.560985|0.164173|4.437018|3.809713|4.139717|4.003378|3.478868|2.413946|9.054596|5.947816|6.652633|4.444430|3.900575|3.043802|3.699870|2.884567|3.563746|7.612573|0.144552|0.126140|0.143410|0.500000| |17.551723|8.791738|0.212050|5.377962|0.140557|4.073227|3.657508|4.037154|3.856779|3.261856|2.347646|6.304000|4.231832|4.361884|3.247820|2.907171|2.401859|3.002785|2.342210|2.796435|9.727422|0.213370|0.146253|0.180161|0.303660|0.500000| |17.552516|8.776224|0.172957|6.704048|0.203739|4.534628|3.686915|4.123357|4.153022|3.719051|2.520853|7.664095|4.447726|5.821382|4.011134|3.483934|2.793075|3.463410|2.727190|3.350467|9.347137|0.168883|0.143668|0.206117|0.301987|0.300135|0.500000| |4.153591|6.056602|0.207308|6.144718|0.130950|8.447408|17.758388|12.627871|8.335930|5.882941|4.317073|6.988788|5.562026|3.702997|3.143804|2.614113|2.303606|3.135458|2.629855|3.155668|7.592237|0.137597|0.186836|0.124241|0.108722|0.105818|0.099780|0.500000| |3.530895|4.442725|0.109117|6.346045|0.194402|8.553878|5.873635|8.081336|12.331512|17.791203|6.791232|6.991484|4.030374|4.263609|3.841022|3.020259|2.709269|3.858252|3.452289|4.276858|6.039566|0.100334|0.138148|0.126982|0.090758|0.084528|0.100509|0.123515|0.500000| |2.365084|2.873909|0.079318|3.413579|0.090594|4.588818|4.952217|9.591558|12.472854|5.998448|17.639042|4.273655|2.991575|2.647787|2.570523|2.178138|2.068463|3.025467|2.625926|2.915647|3.971930|0.072481|0.093282|0.078117|0.062900|0.060324|0.064066|0.113094|0.150514|0.500000| |2.500764|3.016167|0.079724|3.663710|0.103130|4.833362|4.576730|7.913157|12.522378|7.246825|17.642526|4.413601|2.903380|2.801395|2.686138|2.258867|2.128557|3.098048|2.695247|3.032626|4.288964|0.076741|0.100359|0.087764|0.065366|0.063214|0.069633|0.102150|0.212905|0.299698|0.500000| 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|4.512935|5.849024|0.186591|7.120929|0.143940|6.953207|6.958589|6.919529|6.114544|5.017890|3.434266|12.408543|17.617218|5.670329|4.833230|3.796419|3.214723|4.316829|3.694025|4.721544|5.849550|0.105045|0.122270|0.103792|0.134324|0.106802|0.108019|0.204684|0.116909|0.094228|0.087711|0.084898|0.299450|0.303955|0.500000| |6.297894|5.479842|0.135572|6.173853|0.165041|4.269794|3.504615|3.960684|4.002251|3.561390|2.453028|12.230661|7.101413|17.486835|8.946814|7.330054|4.792558|5.446732|4.229974|5.617471|5.332483|0.096930|0.097720|0.106293|0.231161|0.133556|0.172217|0.095076|0.097090|0.065049|0.067885|0.062139|0.197944|0.186996|0.142122|0.500000| |5.857688|5.603267|0.126822|7.508162|0.252243|4.992280|3.742747|4.310524|4.608178|4.378855|2.808658|12.523027|5.685682|17.556009|8.986492|6.291082|4.496932|5.485644|4.535695|6.396652|5.849077|0.101190|0.108364|0.124047|0.172206|0.122732|0.184506|0.095594|0.126801|0.072736|0.079930|0.070194|0.141425|0.145371|0.127489|0.303772|0.500000| 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