|
raltegravir |
|
|
|
ID: B187363 CAS:518048-05-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(c(=O)n(c(n1)C(NC(=O)c1nnc(o1)C)(C)C)C)O)C(=O)NCc1ccc(F)cc1 FORMULA: C20H21FN6O5
MASS: 444.4163
EXACT MASS: 444.1557460
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 N 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8250 0.0000
C 3 1.4250 1.6466 0.0000
N 4 0.8192 1.4208 0.8192 0.0000
N 5 1.6466 1.4250 0.8250 1.4208 0.0000
C 6 1.4352 0.8275 1.4352 1.6500 0.8275 0.0000
C 7 4.2875 4.3662 2.8625 3.5978 2.9790 3.7858
N 8 4.4521 4.3750 3.0632 3.8633 2.9500 3.6866
O 9 5.0482 5.1680 3.6275 4.3257 3.7924 4.6029
C 10 3.5987 3.7831 2.1892 2.8625 2.4807 3.3082
C 11 2.1769 2.4699 0.8233 1.4250 1.4280 2.1865
N 12 5.2741 5.1820 3.8840 4.6810 3.7581 4.4737
C 13 0.8233 1.4280 2.1769 1.4250 2.4699 2.1865
N 14 2.8542 2.9710 1.4292 2.1795 1.6502 2.4777
C 15 5.5989 5.6179 4.1763 4.9274 4.2018 4.9732
N 16 1.4250 1.6424 2.8500 2.1769 2.9647 2.4699
O 17 2.1899 1.4352 2.1899 2.4750 1.4352 0.8250
O 18 3.7753 4.1201 2.4735 2.9734 2.9733 3.7833
O 19 1.4352 0.8275 2.4741 2.1802 2.1785 1.4250
O 20 1.4280 2.1821 2.4699 1.6508 2.9703 2.8631
C 21 2.4699 2.1769 1.4280 2.1739 0.8233 1.4250
C 22 2.1754 2.4657 3.5854 2.8500 3.7686 3.2932
C 23 4.3579 4.2751 5.7624 5.1418 5.7000 5.0035
C 24 2.8500 2.9647 4.2750 3.5863 4.3523 3.7713
F 25 5.1438 5.0063 6.5348 5.9375 6.4271 5.7000
C 26 3.7636 3.5753 5.1296 4.5722 4.9931 4.2625
C 27 4.2751 4.3500 5.7000 5.0056 5.7565 5.1357
C 28 2.9653 2.8458 4.3513 3.7673 4.2708 3.5821
C 29 3.5931 3.7751 5.0118 4.2833 5.1438 4.5886
C 30 2.8998 3.2751 1.6351 2.0965 2.2339 3.0094
C 31 1.8436 2.3908 1.0001 1.0265 1.8213 2.3906
C 32 6.4155 6.4433 4.9913 5.7315 5.0270 5.7959
C 7 N 8 O 9 C 10 C 11 N 12
------------------------------------------------------------------
C 7 0.0000
N 8 0.8296 0.0000
O 9 0.8191 1.3308 0.0000
C 10 0.8233 1.4736 1.4649 0.0000
C 11 2.1892 2.5569 2.9012 1.4375 0.0000
N 12 1.3367 0.8221 1.3326 2.1347 3.3519 0.0000
C 13 5.0170 5.2358 5.7506 4.2875 2.8500 6.0577
N 14 1.4333 1.7302 2.2080 0.8305 0.8269 2.5293
C 15 1.3346 1.3318 0.8260 2.1334 3.5236 0.8233
N 16 5.7125 5.8572 6.4713 5.0177 3.5873 6.6776
O 17 4.1314 3.8686 4.9463 3.7895 2.8631 4.5942
O 18 1.4321 2.2152 1.7287 0.8250 1.6502 2.7546
O 19 5.1529 5.1049 5.9618 4.5970 3.2973 5.8970
O 20 5.1509 5.4897 5.8213 4.3662 2.9670 6.3008
C 21 2.4807 2.2752 3.2961 2.1884 1.6500 3.0513
C 22 6.4377 6.6275 7.1754 5.7125 4.2750 7.4494
C 23 8.6042 8.6500 9.3863 7.9502 6.5348 9.4554
C 24 7.1375 7.2710 7.8947 6.4388 5.0052 8.0897
F 25 9.3600 9.3725 10.1499 8.7240 7.3183 10.1701
C 26 7.9366 7.9364 8.7315 7.3164 5.9255 8.7329
C 27 8.5625 8.6873 9.3191 7.8619 6.4271 9.5043
C 28 7.1818 7.2208 7.9686 6.5405 5.1367 8.0266
C 29 7.8685 8.0397 8.6086 7.1458 5.7083 8.8606
C 30 1.8506 2.4542 2.4055 1.0286 0.8250 3.1580
C 31 2.9076 3.3552 3.5457 2.1022 0.8220 4.1341
C 32 2.1340 2.1324 1.4718 2.9020 4.3181 1.4700
C 13 N 14 C 15 N 16 O 17 O 18
------------------------------------------------------------------
C 13 0.0000
N 14 3.5905 0.0000
C 15 6.3425 2.7521 0.0000
N 16 0.8275 4.2792 7.0221 0.0000
O 17 2.8631 2.9791 5.1963 2.9703 0.0000
O 18 4.3580 1.4280 2.5325 5.1448 4.3694 0.0000
O 19 1.6583 3.7780 6.3773 1.4280 1.6466 4.9476
O 20 0.8250 3.7753 6.4850 1.4352 3.6021 4.2792
C 21 3.2932 1.4301 3.5836 3.7686 1.6508 2.8580
C 22 1.4250 5.0080 7.7597 0.8233 3.7747 5.7647
C 23 3.7782 7.1792 9.8827 2.9705 5.1357 8.1137
C 24 2.1785 5.7042 8.4462 1.4250 4.1165 6.5365
F 25 4.5899 7.9420 10.6240 3.7754 5.7576 8.9109
C 26 3.2887 6.5251 9.1927 2.4612 4.3408 7.5389
C 27 3.5888 7.1292 9.8702 2.8500 5.3924 7.9420
C 28 2.4704 5.7606 8.4554 1.6430 3.7673 6.7386
C 29 2.8583 6.4374 9.1879 2.1843 4.9448 7.1865
C 30 3.4860 1.0001 3.1375 4.2688 3.6646 0.8769
C 31 2.3395 1.6351 4.2340 3.1426 3.1761 2.0275
C 32 7.1509 3.5637 0.8255 7.8397 6.0005 3.1864
O 19 O 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
O 19 0.0000
O 20 2.4833 0.0000
C 21 2.8500 3.7747 0.0000
C 22 2.1802 1.6508 4.5794 0.0000
C 23 3.5849 4.1269 6.4245 2.4762 0.0000
C 24 2.4699 2.4741 5.1367 0.8233 1.6529 0.0000
F 25 4.2750 4.9502 7.1250 3.2995 0.8233 2.4762
C 26 2.8375 3.7735 5.6875 2.1752 0.8301 1.4254
C 27 3.7672 3.7782 6.5269 2.1793 0.8250 1.4251
C 28 2.1728 2.9731 4.9997 1.4259 1.4293 0.8250
C 29 3.2983 2.9785 5.9385 1.4333 1.4311 0.8284
C 30 4.1016 3.4463 2.3053 4.8979 7.2372 5.6640
C 31 3.1850 2.2800 2.3043 3.7382 6.1120 4.5163
C 32 7.2020 7.2677 4.4001 8.5710 10.7072 9.2644
F 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
F 25 0.0000
C 26 1.4375 0.0000
C 27 1.4280 1.4271 0.0000
C 28 2.1835 0.8183 1.6440 0.0000
C 29 2.1811 1.6501 0.8203 1.4306 0.0000
C 30 8.0340 6.6634 7.0728 5.8621 6.3235 0.0000
C 31 6.9178 5.5748 5.9165 4.7635 5.1590 1.1708
C 32 11.4494 10.0181 10.6889 9.2802 10.0011 3.8740
C 31 C 32
----------------------
C 31 0.0000
C 32 5.0013 0.0000
ATOMIC CHARGES
C 1 0.1809892886
C 2 0.2732574028
C 3 0.1408239438
N 4 -0.2226078014
N 5 -0.2780790377
C 6 0.3026023932
C 7 0.3055171237
N 8 -0.1023701522
O 9 -0.4161291952
C 10 0.3204927101
C 11 0.1292457946
N 12 -0.1112359151
C 13 0.2862322086
N 14 -0.1938034659
C 15 0.2271418292
N 16 -0.1954179597
O 17 -0.2633612001
O 18 -0.2631477661
O 19 -0.2796674147
O 20 -0.2665816058
C 21 0.1348611781
C 22 0.1418501751
C 23 0.1401252412
C 24 -0.0004081306
F 25 -0.2041720939
C 26 0.0293691416
C 27 0.0293691416
C 28 -0.0002491777
C 29 -0.0002491777
C 30 0.0294396314
C 31 0.0294396314
C 32 0.0967232589
BOND ANGLES
5 6 2 Nar Car Car 118.868
6 2 1 Car Car Car 120.566
15 12 8 Car Nar Nar 108.078
12 8 7 Nar Nar Car 108.045
26 23 27 Car Car Car 119.140
23 27 29 Car Car Car 120.861
2 6 5 Car Car Nar 118.868
6 5 3 Car Nar Car 120.566
27 23 26 Car Car Car 119.140
23 26 28 Car Car Car 120.245
8 12 15 Nar Nar Car 108.078
12 15 9 Nar Car O2 107.792
TORSION ANGLES
6 2 1 4 0.026
6 2 1 13 179.974
19 2 1 4 179.974
19 2 1 13 0.026
5 3 4 1 0.026
11 3 4 1 179.974
3 4 1 2 0.026
3 4 1 13 179.974
21 5 3 4 179.974
21 5 3 11 0.026
6 5 3 4 0.026
6 5 3 11 179.974
17 6 2 1 179.974
17 6 2 19 0.026
5 6 2 1 0.026
5 6 2 19 179.974
8 7 10 14 0.026
8 7 10 18 179.974
9 7 10 14 179.974
9 7 10 18 0.026
12 8 7 10 179.974
12 8 7 9 0.026
15 9 7 10 179.974
15 9 7 8 0.026
7 10 14 11 179.974
18 10 14 11 0.026
14 11 3 4 179.974
14 11 3 5 0.026
30 11 3 4 0.026
30 11 3 5 179.974
31 11 3 4 0.026
31 11 3 5 179.974
15 12 8 7 0.026
16 13 1 2 0.026
16 13 1 4 179.974
20 13 1 2 179.974
20 13 1 4 0.026
10 14 11 3 179.974
10 14 11 30 0.026
10 14 11 31 0.026
32 15 9 7 179.974
12 15 9 7 0.026
22 16 13 1 179.974
22 16 13 20 0.026
24 22 16 13 179.974
25 23 27 29 179.974
26 23 27 29 0.026
28 24 22 16 0.026
29 24 22 16 179.974
23 26 28 24 0.026
23 27 29 24 0.026
26 28 24 22 179.974
26 28 24 29 0.026
27 29 24 22 179.974
27 29 24 28 0.026
2 6 5 3 0.026
2 6 5 21 179.974
17 6 5 3 179.974
17 6 5 21 0.026
27 23 26 28 0.026
25 23 26 28 179.974
8 12 15 9 0.026
8 12 15 32 179.974
CHIRAL ATOMS
N 5 is chiral: counterclockwise
C 11 is chiral: counterclockwise
|