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Rilpivirine |
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ID: B187366 CAS:500287-72-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c(nccc1Nc1c(cc(cc1C)/C=C/C#N)C)Nc1ccc(C#N)cc1 FORMULA: C22H18N6
MASS: 366.4185
EXACT MASS: 366.1592946
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 C 6
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N 1 0.0000
C 2 0.7396 0.0000
C 3 1.9630 2.5667 0.0000
C 4 0.7391 1.2792 1.2875 0.0000
N 5 1.2875 1.9628 0.7411 0.7468 0.0000
C 6 2.5750 3.2353 0.7447 1.9693 1.2875 0.0000
C 7 2.2270 2.6706 0.7500 1.4879 1.2915 1.2935
N 8 5.8935 6.4672 3.9305 5.1996 4.6375 3.4024
N 9 4.6325 3.9272 6.4648 5.1887 5.8900 7.1569
C 10 5.3502 5.8837 3.4011 4.6355 4.1313 2.9666
N 11 1.2838 0.7417 2.6712 1.4792 2.2260 3.3998
C 12 4.1248 3.3962 5.8802 4.6234 5.3459 6.5904
N 13 1.2834 0.7406 3.2315 1.9573 2.5709 3.8584
C 14 3.2371 3.8542 1.2875 2.5750 1.9645 0.7411
C 15 2.9738 3.3997 1.2972 2.2347 1.9736 1.4958
C 16 3.4036 3.9241 1.4900 2.6808 2.2311 1.2915
C 17 1.2885 1.4838 1.4829 0.7458 1.2894 2.2275
C 18 4.6355 5.1902 2.6780 3.9297 3.4024 2.2275
C 19 4.1361 4.6335 2.2326 3.4075 2.9738 1.9673
C 20 3.3962 2.6735 5.1874 3.9183 4.6315 5.8876
C 21 1.9636 1.2876 3.8543 2.5668 3.2368 4.5174
C 22 1.4876 1.2906 2.2188 1.2833 1.9627 2.9635
C 23 3.2321 2.5709 5.1376 3.8501 4.5136 5.7971
C 24 2.9585 2.2188 4.6214 3.3869 4.1233 5.3423
C 25 2.5626 1.9581 4.5050 3.2233 3.8501 5.1376
C 26 2.2260 1.4864 3.9248 2.6723 3.4026 4.6364
C 27 1.9673 2.2233 1.2951 1.2935 1.4958 1.9736
C 28 2.6820 3.4038 1.2864 2.2326 1.4859 0.7417
C 7 N 8 N 9 C 10 N 11 C 12
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C 7 0.0000
N 8 3.8583 0.0000
N 9 6.4168 10.2751 0.0000
C 10 3.2334 0.7426 9.6348 0.0000
N 11 2.5625 6.4208 3.8543 5.7864 0.0000
C 12 5.7806 9.6333 0.7442 8.9793 3.2286 0.0000
N 13 3.3956 7.1559 3.4001 6.5903 1.2813 2.9621
C 14 1.4900 2.6780 7.7443 2.2255 3.9232 7.1473
C 15 0.7468 3.2343 7.0706 2.5667 3.2297 6.4125
C 16 1.2875 2.5708 7.7043 1.9596 3.8500 7.0655
C 17 1.2792 5.1375 5.1376 4.5066 1.2833 4.5053
C 18 2.5708 1.2875 8.9876 0.7391 5.1333 8.3471
C 19 1.9678 1.9596 8.3565 1.2792 4.5104 7.7001
C 20 5.1293 8.9875 1.2876 8.3487 2.5668 0.7396
C 21 3.9218 7.7465 2.6735 7.1505 1.4833 2.2188
C 22 1.9489 5.7830 4.5168 5.1250 0.7483 3.8543
C 23 5.1878 9.0246 1.4871 8.4205 2.6751 1.2853
C 24 4.4959 8.3465 1.9689 7.6917 1.9547 1.2876
C 25 4.6234 8.4216 2.2338 7.8418 2.2208 1.9655
C 26 3.8500 7.7083 2.5668 7.0714 1.2875 1.9555
C 27 0.7432 4.5156 5.7849 3.8542 1.9563 5.1251
C 28 1.9713 3.7134 7.3136 3.3996 3.7118 6.7999
N 13 C 14 C 15 C 16 C 17 C 18
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N 13 0.0000
C 14 4.5136 0.0000
C 15 4.1306 1.2951 0.0000
C 16 4.6325 0.7500 0.7432 0.0000
C 17 2.2243 2.6740 1.9612 2.5667 0.0000
C 18 5.8870 1.4864 1.9612 1.2833 3.8500 0.0000
C 19 5.3507 1.2900 1.2875 0.7426 3.2334 0.7354
C 20 2.2225 6.4633 5.7856 6.4167 3.8501 7.7000
C 21 0.7432 5.1418 4.6325 5.1926 2.6751 6.4658
C 22 1.9661 3.3920 2.5583 3.2219 0.7360 4.4990
C 23 1.9620 6.4251 5.8862 6.4653 3.9251 7.7419
C 24 1.9538 5.8778 5.1250 5.7797 3.2234 7.0606
C 25 1.2792 5.7895 5.3439 5.8822 3.3943 7.1470
C 26 1.2822 5.1938 4.5104 5.1375 2.5708 6.4208
C 27 2.9639 2.2333 1.2875 1.9653 0.7396 3.2343
C 28 3.9329 1.2843 2.2375 1.9699 2.6785 2.6785
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 7.0708 0.0000
C 21 5.8896 1.4792 0.0000
C 22 3.8458 3.2357 2.2316 0.0000
C 23 7.1539 0.7458 1.2833 3.4061 0.0000
C 24 6.4125 0.7442 1.2760 2.5667 1.2891 0.0000
C 25 6.5893 1.2894 0.7375 2.9691 0.7468 1.4834
C 26 5.7941 1.2793 0.7375 1.9711 1.4817 0.7325
C 27 2.5750 4.5011 3.3956 1.2708 4.6274 3.8375
C 28 2.5743 6.0756 4.6415 3.3987 5.8949 5.5972
C 25 C 26 C 27 C 28
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C 25 0.0000
C 26 1.2807 0.0000
C 27 4.1214 3.2287 0.0000
C 28 5.1944 4.8711 2.5815 0.0000
ATOMIC CHARGES
N 1 -0.1953836403
C 2 0.2420655523
C 3 0.0641552663
C 4 0.1562160045
N 5 -0.1946512394
C 6 -0.0068590518
C 7 -0.0068590518
N 8 -0.1908105123
N 9 -0.1908306549
C 10 0.1010938752
N 11 -0.2105271395
C 12 0.1004142845
N 13 -0.1776203138
C 14 -0.0029725825
C 15 -0.0029725825
C 16 0.0001455337
C 17 0.0568884659
C 18 0.0780301883
C 19 0.0109379551
C 20 0.0685318971
C 21 0.0736139261
C 22 0.1048263920
C 23 0.0116108615
C 24 0.0116108615
C 25 0.0172933245
C 26 0.0172933245
C 27 0.0323795281
C 28 0.0323795281
BOND ANGLES
22 11 2 Car Nar Car 120.028
11 2 1 Nar Car Nar 120.141
14 16 15 Car Car Car 120.301
16 15 7 Car Car Car 119.556
20 23 25 Car Car Car 119.505
23 25 21 Car Car Car 119.673
2 11 22 Car Nar Car 120.028
11 22 17 Nar Car Car 119.666
25 23 20 Car Car Car 119.505
23 20 24 Car Car Car 119.786
15 16 14 Car Car Car 120.301
16 14 6 Car Car Car 120.021
TORSION ANGLES
11 2 1 4 0.026
13 2 1 4 179.974
6 3 5 4 179.974
7 3 5 4 0.026
5 4 1 2 179.974
17 4 1 2 0.026
3 5 4 1 179.974
3 5 4 17 0.026
14 6 3 5 179.974
14 6 3 7 0.026
28 6 3 5 0.026
28 6 3 7 179.974
15 7 3 5 179.974
15 7 3 6 0.026
27 7 3 5 0.026
27 7 3 6 179.974
8 10 18 19 179.974
22 11 2 1 0.026
22 11 2 13 179.974
9 12 20 24 179.974
9 12 20 23 0.026
21 13 2 1 179.974
21 13 2 11 0.026
16 14 6 3 0.026
16 14 6 28 179.974
16 15 7 3 0.026
16 15 7 27 179.974
19 16 15 7 179.974
14 16 15 7 0.026
22 17 4 1 0.026
22 17 4 5 179.974
10 18 19 16 179.974
18 19 16 15 179.974
18 19 16 14 0.026
12 20 24 26 179.974
23 20 24 26 0.026
25 21 13 2 179.974
26 21 13 2 0.026
11 22 17 4 0.026
20 23 25 21 0.026
20 24 26 21 0.026
23 25 21 13 179.974
23 25 21 26 0.026
24 26 21 13 179.974
24 26 21 25 0.026
2 11 22 17 0.026
25 23 20 12 179.974
25 23 20 24 0.026
15 16 14 6 0.026
19 16 14 6 179.974
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