Version2.4
2021-04-30T10:58:23Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
26-Oct-2018
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[C@@H]([C@@H](c1ccc(cc1)Br)n2cnc(n2)C#N)[NH3+] C61841901
RHF
6-31G(d)
(6D,7F)
CC[C@@H]([C@@H](c1ccc(cc1)Br)n2cnc(n2)C#N)[NH3+]
C01[X(C13H15Br1N5)]
96
C1
330
CC[C@@H]([C@H](n1cnc(n1)C#N)c1ccc(cc1)Br)[NH3+]
CC[C@@H]([C@H](n1cnc(n1)C#N)c1ccc(cc1)Br)[NH3+]
CC[C@H]([NH3+])[C@H](n1cnc(n1)C#N)c2ccc(Br)cc2
InChIKey=QZASMBBUSQSHBA-WCQYABFASA-O
InChI=1S/C13H14BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2,16H2,1H3/p+1/t11-,13+/m0/s1
InChI=1/C13H14BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2,16H2,1H3/p+1/t11-,13+/m0/s1/fC13H15BrN5/h16H/q+1
CC[C@@H]([C@@H](c1ccc(cc1)Br)n2cnc(n2)C#N)[NH3+]
C01[X(C13H15Br1N5)]
96
C01
330
CC[C@@H]([C@H](n1cnc(n1)C#N)c1ccc(cc1)Br)[NH3+]
CC[C@@H]([C@H]([N]1[CH][N][C]([N]1)C#N)[C]1[CH][CH][C]([CH][CH]1)Br)[NH3]
CC[C@H]([NH3])[C@@H]([C]1[CH][CH][C](Br)[CH][CH]1)N2[CH][N][C]([N]2)C#N
InChIKey=PZWWSGZOHDOMPB-WCQYABFASA-N
InChI=1S/C13H15BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2H2,1,16H3/t11-,13+/m0/s1
InChI=1/C13H15BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2H2,1,16H3/t11-,13+/m0/s1
1705.8295837523
-3342.8976711
1-A
8864.8375
81
249
330
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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11.79114
-1.1836 14.7986 0.8135
14.8682
|XX|YY|ZZ|XY|XZ|YZ|
-134.8035 -92.7653 -111.6612 32.7718 -3.0379 1.6987
|XX|YY|ZZ|XY|XZ|YZ|
-21.7268 20.3114 1.4155 32.7718 -3.0379 1.6987
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-327.2775 175.9047 7.0168 -53.8441 130.9587 -24.2432 -63.9350 15.0426 16.7529 8.7328
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
25.9649 38.4487 51.3264 62.0511 66.9418 79.2168 113.6151 146.6455 159.0379 177.6339 221.3611 226.5198 230.4322 263.5976 297.1275 330.9253 347.4496 363.2803 375.1693 427.3981 454.0605 461.2683 542.3364 554.2819 591.3301 627.4476 656.4287 693.2409 703.7560 746.6542 795.6651 816.2691 848.8532 872.7162 910.1787 921.6251 958.3000 965.0703 1002.4987 1031.2457 1040.2513 1074.3213 1105.1955 1109.0752 1113.6864 1123.8430 1126.3113 1142.2974 1186.9348 1199.0873 1208.3634 1222.3629 1285.1906 1297.5248 1315.1601 1316.4682 1340.1363 1364.5639 1392.4401 1450.2132 1459.6869 1487.8588 1503.4951 1514.2431 1535.2872 1553.3140 1575.0648 1576.1006 1597.5076 1618.1300 1631.3788 1639.4992 1650.3995 1670.4695 1674.5201 1741.1519 1756.9458 1793.8071 1824.7976 1826.1077 2647.9949 3196.6365 3225.8260 3256.7530 3270.7239 3302.8890 3308.3034 3328.5651 3356.0464 3372.7328 3411.8025 3414.7227 3488.4914 3621.0974 3715.2464 3738.9364
7.6989 8.5481 2.8875 3.8125 3.6627 3.5903 3.1951 7.4431 7.9198 8.8518 1.5166 2.6640 2.4547 1.6641 5.0668 2.8014 4.8839 3.8565 5.2855 5.9570 2.4629 2.9058 5.6083 3.8844 3.1078 9.7103 9.3355 6.8399 4.5576 6.2407 4.1529 1.5112 11.1505 2.9749 2.0355 3.5623 1.4583 1.3650 1.9281 1.4024 2.1484 1.2872 2.2153 3.0604 1.6651 7.6673 1.3734 4.2324 3.2422 2.0331 1.9614 1.9961 2.6168 1.8766 1.8986 1.3590 2.2812 2.1624 1.3296 1.2200 1.3290 9.3097 1.2969 1.8773 1.5695 1.7566 1.7897 1.2754 3.2710 1.0944 4.4951 1.0790 1.0546 2.1006 1.1986 8.3321 5.8776 4.7462 1.0479 1.0594 12.6832 1.0456 1.0755 1.0968 1.0873 1.0888 1.0981 1.0941 1.0906 1.0923 1.0952 1.0956 1.1019 1.0335 1.0946 1.0938
0.0031 0.0074 0.0045 0.0086 0.0097 0.0133 0.0243 0.0943 0.1180 0.1646 0.0438 0.0805 0.0768 0.0681 0.2636 0.1808 0.3474 0.2999 0.4383 0.6411 0.2992 0.3643 0.9719 0.7031 0.6403 2.2524 2.3701 1.9367 1.3299 2.0498 1.5490 0.5933 4.7338 1.3349 0.9935 1.7828 0.7890 0.7490 1.1417 0.8787 1.3697 0.8753 1.5943 2.2179 1.2168 5.7057 1.0265 3.2538 2.6912 1.7223 1.6874 1.7572 2.5465 1.8615 1.9348 1.3877 2.4138 2.3723 1.5189 1.5117 1.6684 12.1426 1.7272 2.5362 2.1797 2.4972 2.6159 1.8667 4.9184 1.6883 7.0485 1.7089 1.6925 3.4536 1.9802 14.8826 10.6898 8.9980 2.0560 2.0814 52.3978 6.2952 6.5940 6.8540 6.8532 6.9982 7.0813 7.1418 7.2374 7.3209 7.5115 7.5269 7.9009 7.9843 8.9016 9.0088
6.9971 1.9153 6.2351 2.1150 0.0992 3.8361 2.2401 4.9969 0.5295 0.7585 2.4002 1.1435 2.9555 1.8213 4.6705 3.0453 0.2997 20.8959 5.2412 12.2838 2.3202 0.0846 6.4040 13.5064 14.4730 10.8258 2.2102 1.0974 13.1830 1.4697 3.8886 4.3096 11.7578 30.5636 9.3608 29.9214 24.3989 10.5175 18.3131 6.1033 37.7997 47.3745 12.3231 18.6685 4.3346 23.5080 0.2076 31.8255 68.8786 5.9112 2.1367 0.9660 9.6141 27.4913 11.6827 1.1070 53.0031 33.3908 6.7955 3.8709 1.7380 193.1451 14.6849 19.6341 13.5430 6.6458 14.5398 6.0642 11.8289 11.6605 10.2515 19.1525 13.1776 66.3250 185.5852 138.8549 1.0417 46.3057 37.6112 41.4476 1.0206 33.4978 5.4841 29.4509 3.2468 2.4931 8.3702 3.5093 12.7152 3.1783 0.2528 0.2805 1.0221 59.8968 152.8342 125.3686
3.1001 2.4350 0.3244 6.2504 1.2762 1.0256 0.5592 1.4199 1.7213 1.2274 1.5901 0.3456 2.8940 0.7714 1.5333 0.6479 2.2428 1.1717 1.5977 0.8337 1.6073 0.0116 5.0045 2.4056 0.7614 3.4538 2.5684 5.7054 1.0468 9.6067 1.1384 2.9329 3.1414 1.5783 3.4824 10.6928 0.9852 1.6130 9.6457 0.4741 6.7905 7.2048 3.6696 5.1158 1.5568 19.6627 0.3076 2.4333 22.6537 4.1478 1.8215 0.6810 4.2869 6.0515 0.8773 14.3557 15.1779 3.3441 3.2977 7.9334 2.9174 24.9076 3.6884 4.2288 9.4571 7.0608 4.1941 2.0427 20.0891 16.7514 19.5828 6.5404 19.8808 0.9301 2.8835 50.0225 3.2658 92.1976 8.6691 3.8315 285.4403 90.7490 72.1502 48.5750 42.8778 17.1599 96.8208 50.0460 56.1219 54.5026 70.7334 95.1461 44.0849 79.1358 27.3254 37.5632
0.7433 0.7487 0.7247 0.7478 0.7500 0.7496 0.7380 0.6123 0.4477 0.3181 0.2924 0.6609 0.2927 0.6766 0.4657 0.1733 0.3637 0.7194 0.7375 0.7260 0.2462 0.2951 0.7493 0.6427 0.7339 0.6835 0.3780 0.7426 0.4819 0.0980 0.1798 0.0803 0.7382 0.2165 0.5416 0.0975 0.3231 0.7103 0.4642 0.7181 0.7284 0.5323 0.3864 0.3253 0.5985 0.1533 0.7117 0.1442 0.1237 0.5186 0.4231 0.7489 0.4569 0.1385 0.4384 0.1315 0.3458 0.6678 0.3043 0.7148 0.6500 0.7020 0.7475 0.4246 0.7494 0.7234 0.7433 0.7499 0.1592 0.7287 0.1124 0.7276 0.6906 0.2476 0.3727 0.3177 0.7450 0.4747 0.6548 0.7374 0.3014 0.0446 0.1923 0.7425 0.1447 0.4115 0.5545 0.2758 0.3017 0.3591 0.2677 0.2229 0.2341 0.0396 0.7362 0.6158
0.8528 0.8563 0.8404 0.8557 0.8571 0.8569 0.8492 0.7596 0.6185 0.4827 0.4524 0.7958 0.4528 0.8071 0.6355 0.2954 0.5334 0.8368 0.8489 0.8412 0.3951 0.4557 0.8567 0.7825 0.8465 0.8120 0.5486 0.8523 0.6504 0.1786 0.3048 0.1486 0.8494 0.3559 0.7026 0.1776 0.4884 0.8306 0.6340 0.8359 0.8428 0.6947 0.5574 0.4909 0.7488 0.2658 0.8316 0.2520 0.2201 0.6830 0.5946 0.8564 0.6273 0.2434 0.6095 0.2324 0.5139 0.8008 0.4666 0.8337 0.7879 0.8249 0.8555 0.5961 0.8568 0.8395 0.8528 0.8571 0.2747 0.8430 0.2021 0.8423 0.8170 0.3969 0.5431 0.4821 0.8539 0.6438 0.7914 0.8489 0.4632 0.0854 0.3226 0.8522 0.2528 0.5831 0.7134 0.4324 0.4635 0.5285 0.4223 0.3646 0.3793 0.0762 0.8481 0.7622
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
6 6 6 1 6 1 6 6 6 6 6 6 35 7 6 7 6 7 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 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
3581.4859 14117.6897 16692.5878
0.99987 0.01577 -0.00248 -0.01578 0.99986 -0.00567 0.00239 0.00570 0.99998
1
0.02418 0.00614 0.00519
0.50391 0.12784 0.10812
37.36 55.32 73.85 89.28 96.31 113.98 163.47 210.99 228.82 255.58 318.49 325.91 331.54 379.26 427.50 476.13 499.90 522.68 539.78 614.93 653.29 663.66 780.30 797.49 850.79 902.76 944.45 997.42 1012.55 1074.27 1144.78 1174.43 1221.31 1255.64 1309.54 1326.01 1378.78 1388.52 1442.37 1483.73 1496.69 1545.71 1590.13 1595.71 1602.35 1616.96 1620.51 1643.51 1707.73 1725.22 1738.57 1758.71 1849.10 1866.85 1892.22 1894.10 1928.16 1963.30 2003.41 2086.53 2100.16 2140.70 2163.19 2178.66 2208.94 2234.87 2266.17 2267.66 2298.46 2328.13 2347.19 2358.87 2374.56 2403.43 2409.26 2505.13 2527.85 2580.89 2625.48 2627.36 3809.87 4599.25 4641.24 4685.74 4705.84 4752.12 4759.91 4789.06 4828.60 4852.61 4908.82 4913.02 5019.16 5209.95 5345.41 5379.50
0.295837
0.312977
0.313921
0.247754
-3342.601834
-3342.584694
-3342.583750
-3342.649917
2.219252D-04
MUNgauss
RevisionA2.1
retrievium
30-Apr-2021
DUDE CC[C@@H]([C@@H](c1ccc(cc1)Br)n2cnc(n2)C#N)[NH3+] C61841901
RHF
6-31G(d)
(6D,10F)
C1
320.051082
|X|Y|Z|
81.854971 42.167397 19.671478
40.796191
12
|36.858105|
|12.434320|36.858105|
|7.413996|12.450442|36.858105|
|6.853559|8.840936|17.625509|0.500000|
|4.789313|7.299264|12.284953|0.243024|36.858105|
|4.517020|6.843023|8.892427|0.173875|17.604852|0.500000|
|3.709091|4.816420|7.412201|0.186947|12.508250|0.248795|36.858105|
|3.062183|3.827027|5.117391|0.127179|7.593178|0.206876|13.702068|36.858105|
|2.579348|3.053152|3.904420|0.102768|5.018945|0.134415|7.889258|13.757391|36.858105|
|2.499627|2.872735|3.701816|0.103052|4.424514|0.111663|6.844829|7.961259|13.763118|36.858105|
|2.809885|3.218714|4.331024|0.127764|4.975087|0.116678|7.882391|6.877124|7.923706|13.747680|36.858105|
|3.468469|4.166867|6.205344|0.187133|7.442251|0.155380|13.657573|7.954542|6.875961|7.958190|13.761645|36.858105|
|2.027571|2.246597|2.729966|0.076740|3.078611|0.080352|4.083170|4.609860|6.712453|10.120192|6.715692|4.611100|2539.412838|
|4.269069|6.262342|7.726642|0.190883|13.108240|0.262450|7.706006|5.656131|4.159609|3.780917|4.231246|5.839812|94.333454|53.358707|
|3.530556|4.619571|5.507179|0.156259|7.453391|0.161947|6.319444|4.878455|3.920689|3.750394|4.289786|5.649485|95.666720|19.309139|36.858105|
|3.184179|4.026922|4.309166|0.120455|5.302324|0.129024|4.494079|3.813125|3.194510|3.042643|3.350553|4.086838|82.074004|11.974639|14.738477|53.358707|
|3.476849|4.581541|4.523938|0.118737|5.532318|0.144999|4.266110|3.705646|3.023011|2.791420|3.002267|3.668170|75.660608|12.581638|9.227321|19.206770|36.858105|
|4.175542|6.111674|5.998751|0.144536|7.913401|0.216018|5.209941|4.394566|3.388582|3.048168|3.275997|4.157916|80.257524|19.332596|8.723091|11.624339|14.717185|53.358707|
|3.038666|3.766624|3.514374|0.092579|4.003342|0.110488|3.253845|2.962323|2.505598|2.322277|2.450244|2.872612|65.331751|7.504977|5.508916|10.556848|13.226600|10.853008|36.858105|
|2.710503|3.223496|2.960761|0.078360|3.266424|0.091588|2.736510|2.545250|2.199974|2.047802|2.139761|2.453793|58.898716|5.673275|4.162715|7.397906|7.402454|7.556579|16.810299|53.358707|
|6.369819|7.685671|12.499450|0.254445|7.719025|0.194581|6.594256|5.082506|4.040431|3.835537|4.363328|5.768657|97.216838|6.884262|3.993376|4.446497|3.387682|5.766784|2.791955|3.316197|53.358707|
|7.201665|7.061206|9.026774|0.223926|5.659469|0.144499|5.010737|4.043019|3.407365|3.340829|3.819975|4.784376|88.646847|5.706286|3.472363|3.982356|3.021384|4.970327|2.554934|3.080122|25.672000|0.500000|
|4.851870|5.645770|9.008916|0.219791|7.248636|0.176767|7.723084|5.886785|4.783847|4.649520|5.399397|7.155611|113.222406|6.491365|3.936303|4.308368|3.178220|5.255702|2.613214|3.109513|25.618185|0.323308|0.500000|
|5.787931|7.078943|9.009125|0.180016|6.977512|0.206258|5.869850|5.022850|3.952633|3.586956|3.850460|4.816546|92.688813|6.369235|3.644101|4.172087|3.268465|5.637245|2.747492|3.293177|25.635727|0.325418|0.324201|0.500000|
|17.545844|8.735663|6.808529|0.205872|4.457390|0.111373|3.610695|2.932630|2.517830|2.503210|2.880780|3.553073|69.493584|5.563178|3.546036|4.328555|3.341579|5.248375|2.903965|3.524710|7.852478|0.186551|0.129631|0.136814|0.500000|
|17.517730|8.652438|6.471794|0.162492|4.353213|0.117595|3.542769|3.000658|2.558773|2.476699|2.750471|3.321472|68.960438|5.050200|3.096715|3.784801|3.002779|4.878676|2.655022|3.264360|9.312673|0.239909|0.142319|0.180201|0.300059|0.500000|
|17.604034|8.859566|5.464724|0.141758|4.008238|0.108411|3.155840|2.689122|2.293031|2.212256|2.445927|2.943942|62.257728|5.148519|3.197263|4.084339|3.345754|5.327781|3.046485|3.776790|6.482370|0.143931|0.106581|0.127157|0.302921|0.304956|0.500000|
|8.883169|17.642965|9.003631|0.213083|6.765848|0.171574|4.482241|3.583383|2.885113|2.727715|3.059168|3.932442|73.246163|9.639829|5.275894|6.517115|5.691052|10.319409|4.592068|5.209733|7.623129|0.143910|0.126292|0.144095|0.208079|0.172459|0.218581|0.500000|
|8.782317|17.531826|8.847068|0.173642|6.761473|0.207112|4.530947|3.830047|3.026598|2.764452|2.988141|3.752468|74.154752|7.765582|4.154380|5.067660|4.404053|8.234369|3.745313|4.425921|9.427979|0.171070|0.144187|0.207866|0.171950|0.209822|0.210155|0.306187|0.500000|
|3.001992|3.800506|4.761354|0.113706|7.067617|0.229509|8.889449|17.709885|8.966590|5.667195|4.953747|5.643551|130.628899|7.459554|4.529747|5.059078|3.790728|6.256104|3.084374|3.623570|6.403595|0.104798|0.141585|0.137738|0.078028|0.081915|0.074440|0.099128|0.110609|0.500000|
|2.307790|2.692603|3.290750|0.086049|4.101080|0.115085|5.627133|8.916134|17.758206|8.922154|5.643128|4.956732|220.022462|4.807198|3.343972|3.864518|2.728354|4.108344|2.322773|2.816087|4.674863|0.082265|0.109392|0.096102|0.062178|0.064024|0.057846|0.071013|0.075499|0.216435|0.500000|
|2.617664|2.899584|3.762964|0.114801|4.057987|0.096389|5.621631|4.957199|5.643886|8.917915|17.756183|8.915179|220.304835|4.913817|3.768561|4.137819|2.701720|3.920180|2.246142|2.698219|5.167597|0.096466|0.126923|0.092730|0.075979|0.071262|0.063747|0.077185|0.074120|0.107590|0.124197|0.500000|
|3.793682|4.445207|6.650015|0.234093|6.814801|0.139153|8.825552|5.632438|4.952288|5.674252|9.005203|17.691919|130.912315|7.853179|5.799589|5.722530|3.714211|5.629535|2.907252|3.377884|7.849430|0.139907|0.186820|0.127729|0.112473|0.098767|0.088304|0.118068|0.105994|0.123534|0.107568|0.217653|0.500000|
|3.253947|4.053681|5.068688|0.152716|6.524672|0.139758|6.640798|5.021785|4.237188|4.277818|5.146892|6.779572|107.319117|12.162389|17.830838|12.333080|6.126477|8.087740|4.268139|4.662277|5.284149|0.094609|0.110742|0.096438|0.093024|0.080875|0.080987|0.122487|0.100506|0.121994|0.098117|0.126390|0.197058|0.500000|
3341.570199
-11342.452732
3145.267983
-195.327313
-5050.941863
1705.829707
-3345.112157
2.001060
403800000000000C
42E66032E97EF9FF
42719237AF818D59
40E2A9FFFFFFFFFF
37C5C72F9A248A00
41E2272863400001