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Olprinone |
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ID: API-28678 CAS:106730-54-5 Supplier:APIchem SMILES:O=c1[nH]c(c(c2cn3c(ncc3)cc2)cc1C#N)C ChemMol.com FORMULA: C14H10N4O
MASS: 250.2554
EXACT MASS: 250.0854610
INTERATOMIC DISTANCES
O 1 N 2 N 3 N 4 N 5 C 6
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O 1 0.0000
N 2 5.5678 0.0000
N 3 1.7321 4.0000 0.0000
N 4 6.9750 1.6117 5.5111 0.0000
N 5 2.6457 6.0828 3.6056 7.0544 0.0000
C 6 4.0000 1.7321 2.6457 2.9792 4.3589 0.0000
C 7 3.0000 2.6458 1.7320 3.9773 3.6055 1.0000
C 8 2.6458 3.0000 1.0000 4.5198 4.0000 1.7320
C 9 4.5826 1.0000 3.0000 2.5575 5.2915 1.0001
C 10 6.0000 1.0000 4.5826 0.9941 6.0828 2.0000
C 11 4.5826 2.0000 3.4641 2.6956 4.3589 1.0000
C 12 2.6458 3.4641 2.0000 4.5992 2.6458 1.7320
C 13 5.5678 1.7320 4.3589 1.8227 5.2915 1.7321
C 14 6.3721 0.9941 4.7249 1.6094 7.0544 2.6956
C 15 1.7320 4.3590 1.7321 5.5765 2.0000 2.6458
C 16 3.4641 2.6458 1.7320 4.2537 5.0000 2.0000
C 17 1.0000 4.5826 1.0001 5.9755 2.6457 3.0000
C 18 7.1756 1.6094 5.5847 0.9940 7.5920 3.3000
C 19 2.0000 5.1962 2.6458 6.2794 1.0000 3.4641
H 20 4.4187 1.4158 2.7431 3.0271 5.4429 1.4158
H 21 4.4187 2.6200 3.5191 3.2152 3.8787 1.4158
H 22 3.1408 3.5191 2.6200 4.4631 2.6009 1.8396
H 23 5.9770 2.2901 4.8708 1.9872 5.4429 2.2901
H 24 1.8397 4.3433 0.6200 5.9037 4.0601 3.1407
H 25 6.4308 1.4479 4.7339 2.2072 7.3347 3.0069
H 26 3.8121 2.0404 2.1114 3.6427 5.0383 1.4956
H 27 4.0131 2.6008 2.2901 4.2013 5.6200 2.3716
H 28 3.1995 3.2567 1.5200 4.8670 5.0383 2.5558
H 29 7.7597 2.2072 6.1454 1.4478 8.2120 3.9140
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7321 2.0000 0.0000
C 10 3.0000 3.6056 1.7320 0.0000
C 11 1.7320 2.6457 1.7321 1.7321 0.0000
C 12 1.0000 1.7320 2.6458 3.6055 2.0000 0.0000
C 13 2.6458 3.4641 2.0000 1.0000 1.0001 3.0000
C 14 3.5497 3.7404 1.8227 1.6117 2.9792 4.4208
C 15 1.7321 2.0000 3.4642 4.5826 3.0000 1.0001
C 16 1.7320 1.0000 1.7321 3.4641 3.0000 2.6457
C 17 2.0000 1.7321 3.6056 5.0001 3.6056 1.7321
C 18 4.2473 4.5869 2.5961 1.6094 3.3000 5.0189
C 19 2.6458 3.0000 4.3590 5.2915 3.6055 1.7321
H 20 1.8397 1.7733 0.6200 2.2901 2.2901 2.8292
H 21 1.8397 2.8292 2.2901 2.2901 0.6200 1.7732
H 22 1.4158 2.2901 2.8292 3.4849 1.7732 0.6200
H 23 3.1408 4.0131 2.6200 1.4158 1.4158 3.3533
H 24 2.2901 1.4158 3.3533 5.0104 4.0130 2.6200
H 25 3.7576 3.7857 2.0432 2.2101 3.4394 4.6889
H 26 1.5200 1.1766 1.1121 2.8442 2.4825 2.5121
H 27 2.2901 1.6200 1.8397 3.5191 3.3533 3.2380
H 28 2.1114 1.1766 2.3521 4.0841 3.5505 2.9083
H 29 4.8521 5.1519 3.1773 2.2072 3.9140 5.6361
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.5575 0.0000
C 15 4.0001 5.2800 0.0000
C 16 3.6056 3.1698 3.0000 0.0000
C 17 4.5827 5.4101 1.0000 2.6458 0.0000
C 18 2.5961 0.9940 5.9447 4.1097 6.1919 0.0000
C 19 4.5826 6.1500 1.0000 4.0000 1.7320 6.7446
H 20 2.6200 1.9872 3.5192 1.2347 3.4850 2.8921
H 21 1.4158 3.5979 2.7431 3.3533 3.4849 3.8842
H 22 2.7431 4.5062 1.4158 3.1407 2.2901 4.9953
H 23 0.6200 3.0271 4.3434 4.2101 5.0105 2.8921
H 24 4.8708 4.9811 2.2901 1.8396 1.4158 5.8884
H 25 3.1226 0.6201 5.4832 3.0765 5.5025 1.4479
H 26 3.0148 2.6364 3.0634 0.6200 2.9083 3.5451
H 27 3.8242 2.9337 3.6201 0.6201 3.2380 3.9142
H 28 4.2047 3.7300 3.0634 0.6200 2.5121 4.6884
H 29 3.1773 1.4478 6.5567 4.6173 6.7816 0.6200
C 19 H 20 H 21 H 22 H 23 H 24
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C 19 0.0000
H 20 4.4727 0.0000
H 21 3.2070 2.8059 0.0000
H 22 1.8397 3.1269 1.3800 0.0000
H 23 4.8213 3.2400 1.6200 3.0000 0.0000
H 24 3.1408 3.0000 4.1077 3.2400 5.4053 0.0000
H 25 6.3978 2.0175 4.0585 4.8455 3.6199 4.9158
H 26 4.0478 0.6534 2.8995 2.9170 3.6260 2.3470
H 27 4.6201 1.2347 3.7759 3.7058 4.4422 2.2901
H 28 4.0477 1.8414 3.8536 3.4624 4.8031 1.4244
H 29 7.3630 3.4234 4.4924 5.6152 3.4234 6.4226
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 2.6234 0.0000
H 27 2.7298 0.8768 0.0000
H 28 3.5801 1.2399 0.8769 0.0000
H 29 1.7221 4.0758 4.3686 5.1764 0.0000
ATOMIC CHARGES
O 1 -0.2665017896
N 2 -0.3060215008
N 3 -0.3248876904
N 4 -0.2361250278
N 5 -0.1906952392
C 6 0.0004294393
C 7 0.0038691648
C 8 0.0237802100
C 9 0.0189322898
C 10 0.1375194947
C 11 -0.0491195329
C 12 -0.0296727543
C 13 -0.0182270684
C 14 0.0292717975
C 15 0.1164775605
C 16 -0.0237752161
C 17 0.2664088352
C 18 0.0464037303
C 19 0.1046074587
H 20 0.0819287202
H 21 0.0625204450
H 22 0.0638648524
H 23 0.0654259370
H 24 0.1686279702
H 25 0.0828529620
H 26 0.0291994470
H 27 0.0291994470
H 28 0.0291994470
H 29 0.0845066109
BOND ANGLES
10 2 9 Car Nar Car 120.001
2 9 20 Nar Car HC 120.001
14 2 9 Car Nar Car 132.149
2 9 20 Nar Car HC 120.001
9 2 10 Car Nar Car 120.001
2 10 13 Nar Car Car 120.001
14 2 10 Car Nar Car 107.850
2 10 13 Nar Car Car 120.001
9 2 14 Car Nar Car 132.149
2 14 18 Nar Car Car 108.101
2 14 25 Nar Car HC 125.946
10 2 14 Car Nar Car 107.850
2 14 18 Nar Car Car 108.101
2 14 25 Nar Car HC 125.946
17 3 8 Car Nar Car 120.001
3 8 16 Nar Car C3 119.999
24 3 8 HC Nar Car 120.001
3 8 16 Nar Car C3 119.999
8 3 17 Car Nar Car 120.001
24 3 17 HC Nar Car 119.998
8 3 24 Car Nar HC 120.001
17 3 24 Car Nar HC 119.998
18 4 10 Car Nar Car 108.101
4 10 13 Nar Car Car 132.149
10 4 18 Car Nar Car 108.101
4 18 29 Nar Car HC 125.951
9 6 7 Car Car Car 120.001
6 7 8 Car Car Car 120.001
6 7 12 Car Car Car 119.999
11 6 7 Car Car Car 120.001
6 7 8 Car Car Car 120.001
6 7 12 Car Car Car 119.999
7 6 9 Car Car Car 120.001
6 9 20 Car Car HC 119.998
11 6 9 Car Car Car 119.998
6 9 20 Car Car HC 119.998
7 6 11 Car Car Car 120.001
6 11 13 Car Car Car 119.998
6 11 21 Car Car HC 120.002
9 6 11 Car Car Car 119.998
6 11 13 Car Car Car 119.998
6 11 21 Car Car HC 120.002
12 7 8 Car Car Car 120.001
7 8 16 Car Car C3 120.001
8 7 12 Car Car Car 120.001
7 12 15 Car Car Car 120.001
7 12 22 Car Car HC 120.001
21 11 13 HC Car Car 120.000
11 13 23 Car Car HC 119.998
13 11 21 Car Car HC 120.000
22 12 15 HC Car Car 119.998
12 15 17 Car Car Car 119.998
12 15 19 Car Car C1 120.001
15 12 22 Car Car HC 119.998
25 14 18 HC Car Car 125.953
14 18 29 Car Car HC 125.951
18 14 25 Car Car HC 125.953
19 15 17 C1 Car Car 120.001
17 15 19 Car Car C1 120.001
27 16 26 HC C3 HC 89.995
28 16 26 HC C3 HC 179.974
26 16 27 HC C3 HC 89.995
28 16 27 HC C3 HC 90.005
26 16 28 HC C3 HC 179.974
27 16 28 HC C3 HC 90.005
TORSION ANGLES
10 2 9 6 0.026
10 2 9 20 179.974
14 2 9 6 179.974
14 2 9 20 0.026
9 2 10 4 179.974
9 2 10 13 0.026
14 2 10 4 0.026
14 2 10 13 179.974
9 2 14 18 179.974
9 2 14 25 0.026
10 2 14 18 0.026
10 2 14 25 179.974
17 3 8 7 0.026
17 3 8 16 179.974
24 3 8 7 179.974
24 3 8 16 0.026
8 3 17 1 179.974
8 3 17 15 0.026
24 3 17 1 0.026
24 3 17 15 179.974
18 4 10 2 0.026
18 4 10 13 179.974
10 4 18 14 0.026
10 4 18 29 179.974
9 6 7 8 0.026
9 6 7 12 179.974
11 6 7 8 179.974
11 6 7 12 0.026
7 6 9 2 179.974
7 6 9 20 0.026
11 6 9 2 0.026
11 6 9 20 179.974
7 6 11 13 179.974
7 6 11 21 0.026
9 6 11 13 0.026
9 6 11 21 179.974
6 7 8 3 179.974
6 7 8 16 0.026
12 7 8 3 0.026
12 7 8 16 179.974
6 7 12 15 179.974
6 7 12 22 0.026
8 7 12 15 0.026
8 7 12 22 179.974
3 8 16 26 179.974
3 8 16 27 179.974
3 8 16 28 0.026
7 8 16 26 0.026
7 8 16 27 0.026
7 8 16 28 179.974
2 10 13 11 0.026
2 10 13 23 179.974
4 10 13 11 179.974
4 10 13 23 0.026
6 11 13 10 0.026
6 11 13 23 179.974
21 11 13 10 179.974
21 11 13 23 0.026
7 12 15 17 0.026
7 12 15 19 179.974
22 12 15 17 179.974
22 12 15 19 0.026
2 14 18 4 0.026
2 14 18 29 179.974
25 14 18 4 179.974
25 14 18 29 0.026
12 15 17 1 179.974
12 15 17 3 0.026
19 15 17 1 0.026
19 15 17 3 179.974
12 15 19 5 180.000
17 15 19 5 180.000
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