|
Enalaprilat |
|
|
|
ID: B187319 CAS:76420-72-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)[C@@H](N[C@H](C(=O)O)CCc2ccccc2)C)[C@H](C(=O)O)CCC1 FORMULA: C18H24N2O5
MASS: 348.3936
EXACT MASS: 348.1685219
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.8792 0.0000
C 3 0.9227 1.6030 0.0000
N 4 1.8256 1.6000 2.7440 0.0000
C 5 1.5621 0.9241 2.4360 0.9241 0.0000
C 6 1.4888 1.7605 0.8772 3.2279 2.6841 0.0000
C 7 3.2983 2.7701 4.2146 1.5980 1.8460 4.5297
C 8 2.7496 2.4442 3.6680 0.9241 1.6000 4.1333
O 9 1.5450 0.9070 1.8671 2.4295 1.5875 1.5578
O 10 1.6566 1.4950 1.4658 3.0911 2.3681 0.7917
O 11 4.1517 3.6477 5.0721 2.3886 2.7237 5.4067
C 12 3.3186 3.2000 4.1964 1.6000 2.4442 4.7812
C 13 0.9329 1.6089 1.5125 1.6457 1.8796 2.2996
O 14 2.2946 2.6133 1.5025 4.0730 3.5373 0.8553
O 15 3.1447 2.4544 4.0180 1.7619 1.5849 4.1869
C 16 4.2190 4.0266 5.1082 2.4442 3.2000 5.6643
C 17 1.4942 2.3460 0.9289 3.0893 3.0373 1.7016
C 18 4.8676 4.7875 5.7159 3.1875 4.0142 6.3453
C 19 1.4981 2.3485 1.5102 2.5604 2.7816 2.3867
C 20 2.4155 1.6125 3.2150 1.6125 0.9375 3.2736
C 21 5.7512 5.6084 6.6162 4.0167 4.7875 7.2171
C 22 4.7877 4.8760 5.5593 3.3190 4.2220 6.2750
C 23 6.4353 6.3750 7.2645 4.7750 5.5942 7.9187
C 24 5.6087 5.7522 6.3377 4.2152 5.1250 7.0878
C 25 6.3752 6.4418 7.1419 4.8638 5.7451 7.8625
C 7 C 8 O 9 O 10 O 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.9208 0.0000
O 9 3.3213 3.1875 0.0000
O 10 4.1790 3.9355 0.9220 0.0000
O 11 0.8779 1.5422 4.1848 5.0522 0.0000
C 12 1.5980 0.9241 4.0128 4.6899 1.7960 0.0000
C 13 3.2437 2.4925 2.4263 2.5821 4.0175 2.8193
O 14 5.3833 4.9832 2.3031 1.4043 6.2607 5.6097
O 15 0.7831 1.4669 2.8216 3.7258 1.4630 2.3031
C 16 1.8460 1.6000 4.7875 5.5216 1.5679 0.9241
C 17 4.6648 3.9781 2.7691 2.3818 5.4779 4.3248
C 18 2.7593 2.4319 5.5931 6.2768 2.4135 1.5875
C 19 4.1560 3.3671 3.0260 2.9110 4.9057 3.5659
C 20 1.6001 1.8544 1.8500 2.7632 2.4078 2.7785
C 21 3.3121 3.1876 6.3751 7.1033 2.7464 2.4359
C 22 3.3209 2.7614 5.7421 6.3227 3.1627 1.8373
C 23 4.2088 4.0018 7.1766 7.8639 3.6695 3.1750
C 24 4.2098 3.6751 6.6288 7.1789 3.9776 2.7510
C 25 4.5966 4.2102 7.2933 7.9006 4.2003 3.3070
C 13 O 14 O 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
O 14 3.0138 0.0000
O 15 3.3141 5.0234 0.0000
C 16 3.7434 6.5017 2.6290 0.0000
C 17 1.5102 2.0341 4.6044 5.2484 0.0000
C 18 4.2670 7.1619 3.5422 0.9133 5.7317 0.0000
C 19 0.9289 2.8928 4.2428 4.4785 0.9375 4.8875
C 20 2.8169 4.0928 0.9803 3.3345 3.9095 4.2261
C 21 5.1856 8.0443 4.0794 1.5876 6.6595 0.9347
C 22 4.0549 7.0491 4.0811 1.5954 5.4271 0.9250
C 23 5.7885 8.7268 4.9830 2.4196 7.2140 1.5875
C 24 4.8253 7.8376 4.9781 2.4220 6.1216 1.5836
C 25 5.6340 8.6345 5.3795 2.7506 6.9744 1.8373
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 3.7142 0.0000
C 21 5.8210 4.8745 0.0000
C 22 4.5264 4.6158 1.6197 0.0000
C 23 6.3325 5.7481 0.9240 1.8373 0.0000
C 24 5.1970 5.5294 1.8500 0.9138 1.5773 0.0000
C 25 6.0581 6.0404 1.6135 1.5875 0.9250 0.9029
C 25
-----------
C 25 0.0000
ATOMIC CHARGES
N 1 -0.2701923561
C 2 0.2418285132
C 3 0.1790655255
N 4 -0.2004628433
C 5 0.1494766385
C 6 0.3824585181
C 7 0.3802750334
C 8 0.1764469444
O 9 -0.2733604184
O 10 -0.2438166861
O 11 -0.2441105968
C 12 0.0336164167
C 13 0.0939886194
O 14 -0.2438166861
O 15 -0.2441105968
C 16 0.0283646892
C 17 0.0332212140
C 18 -0.0221272651
C 19 0.0238008122
C 20 0.0286512959
C 21 -0.0042658463
C 22 -0.0042658463
C 23 -0.0003225279
C 24 -0.0003225279
C 25 -0.0000200236
BOND ANGLES
6 3 1 Cac C3 Nam 111.588
20 5 2 C3 C3 C2 120.033
5 2 1 C3 C2 Nam 120.033
1 3 6 Nam C3 Cac 111.588
4 8 7 N3 C3 Cac 120.033
7 8 4 Cac C3 N3 120.033
8 4 5 C3 N3 C3 119.933
19 17 3 C3 C3 C3 108.029
17 3 1 C3 C3 Nam 107.599
17 3 6 C3 C3 Cac 140.814
2 5 20 C2 C3 C3 120.033
25 23 21 Car Car Car 121.538
23 21 18 Car Car Car 117.325
3 17 19 C3 C3 C3 108.029
17 19 13 C3 C3 C3 108.029
21 23 25 Car Car Car 121.538
23 25 24 Car Car Car 119.288
TORSION ANGLES
5 2 1 3 179.974
5 2 1 13 0.026
9 2 1 3 0.026
9 2 1 13 179.974
6 3 1 2 0.026
6 3 1 13 179.974
17 3 1 2 179.974
17 3 1 13 0.026
8 4 5 2 179.974
8 4 5 20 0.026
4 5 2 1 0.026
4 5 2 9 179.974
20 5 2 1 179.974
20 5 2 9 0.026
1 3 6 10 0.026
1 3 6 14 179.974
17 3 6 10 179.974
17 3 6 14 0.026
4 8 7 11 179.974
4 8 7 15 0.026
12 8 7 11 0.026
12 8 7 15 179.974
7 8 4 5 0.026
12 8 4 5 179.974
16 12 8 7 0.026
16 12 8 4 179.974
19 13 1 2 179.974
19 13 1 3 0.026
18 16 12 8 179.974
19 17 3 1 0.026
19 17 3 6 179.974
21 18 16 12 179.974
22 18 16 12 0.026
17 19 13 1 0.026
23 21 18 16 179.974
23 21 18 22 0.026
24 22 18 16 179.974
24 22 18 21 0.026
25 23 21 18 0.026
25 24 22 18 0.026
23 25 24 22 0.026
3 17 19 13 0.026
21 23 25 24 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 5 is chiral: clockwise
C 8 is chiral: counterclockwise
|