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Levosimendan |
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ID: API-26468 CAS:141505-33-1 Supplier:APIchem SMILES:O=C1NN=C([C@@H](C1)C)c1ccc(N/N=C(/C#N)C#N)cc1 ChemMol.com FORMULA: C14H12N6O
MASS: 280.2847
EXACT MASS: 280.1072590
INTERATOMIC DISTANCES
O 1 N 2 N 3 N 4 N 5 N 6
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O 1 0.0000
N 2 2.6458 0.0000
N 3 1.7321 1.0000 0.0000
N 4 7.0000 4.5826 5.5677 0.0000
N 5 7.5498 5.0000 6.0000 1.0000 0.0000
N 6 9.5395 7.2111 8.1854 2.6458 2.6458 0.0000
N 7 9.8489 7.2111 8.1853 3.6055 2.6458 3.4641
C 8 2.6458 1.7320 2.0000 4.5826 5.2915 7.0000
C 9 1.7320 2.0000 1.7321 5.5678 6.2450 8.0001
C 10 3.0000 1.0000 1.7320 4.0000 4.5826 6.5575
C 11 3.4641 2.6457 3.0000 4.3589 5.1961 6.5575
C 12 4.0000 1.7320 2.6457 3.0000 3.6055 5.5678
C 13 1.0000 1.7321 1.0001 6.0000 6.5575 8.5441
C 14 4.5826 2.0000 2.9999 2.6458 3.0000 5.2916
C 15 4.5826 2.6457 3.4641 2.6458 3.4641 5.0001
C 16 5.5678 3.0000 4.0000 1.7320 2.0000 4.3589
C 17 5.5677 3.4641 4.3589 1.7321 2.6458 4.0001
C 18 6.0000 3.6056 4.5826 1.0000 1.7320 3.6056
C 19 8.5441 6.0000 7.0000 1.7321 1.0001 2.0000
C 20 9.1652 6.5575 7.5498 2.6458 1.7321 2.6457
C 21 9.0001 6.5575 7.5499 2.0000 1.7321 1.0000
H 22 3.2380 1.8397 2.3716 3.9755 4.7100 6.3801
H 23 1.4155 2.5068 2.0295 6.1774 6.8636 8.5853
H 24 2.1829 2.5068 2.3451 5.5909 6.3409 7.9160
H 25 3.1995 2.9083 3.0634 4.9753 5.8161 7.1345
H 26 4.0131 3.2380 3.6200 4.3318 5.2330 6.3470
H 27 3.8121 2.5121 3.0634 3.7436 4.5761 5.9890
H 28 1.8397 1.4158 0.6200 5.9770 6.3328 8.6142
H 29 4.4186 1.7732 2.7430 3.1408 3.3533 5.7745
H 30 4.4187 2.8292 3.5191 3.1408 4.0130 5.3371
H 31 5.9770 3.3533 4.3433 1.8397 1.7732 4.3318
H 32 5.9770 4.0130 4.8707 1.8397 2.8292 3.7290
H 33 7.3297 5.0104 5.9770 0.6200 1.4158 2.2146
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 7.8102 0.0000
C 9 8.7178 1.0001 0.0000
C 10 7.0000 1.0000 1.7321 0.0000
C 11 7.8102 1.0000 1.7321 1.7320 0.0000
C 12 6.0828 1.7320 2.6458 1.0000 2.0000 0.0000
C 13 8.8882 1.7321 1.0000 2.0000 2.6458 3.0000
C 14 5.2915 2.6457 3.4641 1.7320 2.9999 1.0000
C 15 6.0828 2.0000 3.0000 1.7320 1.7320 1.0000
C 16 4.3589 3.4641 4.3590 2.6458 3.6055 1.7321
C 17 5.2915 2.9999 4.0000 2.6457 2.6457 1.7320
C 18 4.3589 3.6055 4.5826 3.0000 3.4641 2.0000
C 19 2.0000 6.2450 7.2112 5.5678 6.0828 4.5826
C 20 1.0000 7.0000 7.9373 6.2450 6.9282 5.2915
C 21 2.6457 6.5575 7.5499 6.0000 6.2450 5.0001
H 22 7.2598 0.6200 1.6200 0.8743 0.8743 1.2347
H 23 9.3367 1.5968 0.6199 2.3451 2.1829 3.2656
H 24 8.8821 1.0813 0.6200 2.0295 1.4156 2.8113
H 25 8.4290 1.1766 1.5201 2.1114 0.6200 2.5558
H 26 7.8743 1.6200 2.2901 2.2901 0.6200 2.3715
H 27 7.1916 1.1766 2.1115 1.5200 0.6200 1.4955
H 28 8.3955 2.6200 2.2901 2.2901 3.6200 3.1407
H 29 5.4429 2.8291 3.5191 1.8396 3.3532 1.4158
H 30 6.6486 1.7732 2.7431 1.8397 1.2347 1.4158
H 31 3.8787 4.0130 4.8708 3.1408 4.2100 2.2901
H 32 5.4429 3.3532 4.3433 3.1407 2.8291 2.2901
H 33 3.8242 4.8212 5.8194 4.3433 4.4726 3.3533
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.6055 0.0000
C 15 3.6056 1.7320 0.0000
C 16 4.5826 1.0001 2.0000 0.0000
C 17 4.5826 2.0000 1.0000 1.7321 0.0000
C 18 5.0001 1.7321 1.7321 1.0000 1.0001 0.0000
C 19 7.5499 4.0001 4.3590 3.0000 3.4642 2.6458
C 20 8.1854 4.5826 5.1962 3.6055 4.3590 3.4641
C 21 8.0001 4.5827 4.5826 3.6056 3.6056 3.0000
H 22 2.2901 2.2146 1.3800 2.9436 2.3800 3.0074
H 23 1.0812 4.0760 3.5888 4.9779 4.5875 5.1957
H 24 1.5967 3.7220 2.9561 4.5430 3.9399 4.6339
H 25 2.5121 3.5504 2.3520 4.2047 3.2566 4.0841
H 26 3.2380 3.3532 1.8396 3.8242 2.6008 3.5191
H 27 2.9083 2.4824 1.1120 3.0148 2.0402 2.8441
H 28 1.4158 3.3532 4.0130 4.3433 4.8707 5.0104
H 29 3.4849 0.6200 2.2901 1.4158 2.6200 2.2901
H 30 3.4849 2.2900 0.6200 2.6200 1.4157 2.2901
H 31 5.0105 1.4158 2.6200 0.6200 2.2901 1.4158
H 32 5.0104 2.6200 1.4158 2.2901 0.6200 1.4158
H 33 6.3328 3.1408 2.8292 2.2901 1.8397 1.4158
C 19 C 20 C 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
C 21 1.0000 1.7320 0.0000
H 22 5.6520 6.4284 5.9435 0.0000
H 23 7.8279 8.5572 8.1542 2.2128 0.0000
H 24 7.2796 8.0587 7.5384 1.6309 0.7971 0.0000
H 25 6.7009 7.5482 6.8485 1.3470 1.8217 1.0254
H 26 6.0634 6.9559 6.1257 1.4158 2.6726 1.8777
H 27 5.4651 6.3082 5.6451 0.6950 2.6421 1.9301
H 28 7.3297 7.8169 7.9350 2.9788 2.4959 2.9097
H 29 4.3434 4.8213 5.0105 2.5086 4.1067 3.8678
H 30 4.8708 5.7415 5.0105 1.1972 3.2887 2.5834
H 31 2.7431 3.2070 3.4849 3.5191 5.4857 5.0943
H 32 3.5192 4.4727 3.4850 2.7430 4.9033 4.2029
H 33 1.8397 2.8292 1.7733 4.2029 6.4155 5.7792
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2400 0.8768 0.0000
H 28 3.6727 4.2400 3.6727 0.0000
H 29 3.8536 3.7759 2.8995 2.9999 0.0000
H 30 1.8414 1.2347 0.6533 4.1077 2.8059 0.0000
H 31 4.8031 4.4422 3.6259 4.6200 1.6200 3.2400
H 32 3.4073 2.6457 2.2731 5.4053 3.2400 1.6199
H 33 5.0752 4.3589 3.8755 6.4201 3.6739 3.2380
H 31 H 32 H 33
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H 31 0.0000
H 32 2.8059 0.0000
H 33 2.4522 1.7321 0.0000
ATOMIC CHARGES
O 1 -0.2740632379
N 2 -0.1839904159
N 3 -0.2067067645
N 4 -0.2359395128
N 5 -0.1602896469
N 6 -0.1884844420
N 7 -0.1884844420
C 8 0.0088773863
C 9 0.0336336397
C 10 0.0696777482
C 11 -0.0564544561
C 12 -0.0018676450
C 13 0.2328131786
C 14 -0.0510272231
C 15 -0.0510272231
C 16 -0.0385353511
C 17 -0.0385353511
C 18 0.0483793917
C 19 0.2335806627
C 20 0.1320170392
C 21 0.1320170392
H 22 0.0366462365
H 23 0.0365154134
H 24 0.0365154134
H 25 0.0236124214
H 26 0.0236124214
H 27 0.0236124214
H 28 0.1772301596
H 29 0.0624574847
H 30 0.0624574847
H 31 0.0636678452
H 32 0.0636678452
H 33 0.1744144792
BOND ANGLES
10 2 3 C2 N2 Nam 120.001
2 3 13 N2 Nam C2 120.001
2 3 28 N2 Nam HC 120.001
3 2 10 Nam N2 C2 120.001
2 10 12 N2 C2 Car 120.001
28 3 13 HC Nam C2 119.998
13 3 28 C2 Nam HC 119.998
18 4 5 Car Npl N2 119.999
4 5 19 Npl N2 C2 120.001
33 4 5 HC Npl N2 120.001
4 5 19 Npl N2 C2 120.001
5 4 18 N2 Npl Car 119.999
33 4 18 HC Npl Car 120.001
5 4 33 N2 Npl HC 120.001
18 4 33 Car Npl HC 120.001
10 8 9 C2 C3 C3 120.001
8 9 13 C3 C3 C2 119.998
8 9 23 C3 C3 HC 160.007
8 9 24 C3 C3 HC 79.998
11 8 9 C3 C3 C3 119.998
8 9 13 C3 C3 C2 119.998
8 9 23 C3 C3 HC 160.007
8 9 24 C3 C3 HC 79.998
22 8 9 HC C3 C3 179.974
8 9 13 C3 C3 C2 119.998
8 9 23 C3 C3 HC 160.007
8 9 24 C3 C3 HC 79.998
9 8 10 C3 C3 C2 120.001
8 10 12 C3 C2 Car 119.999
11 8 10 C3 C3 C2 120.001
8 10 12 C3 C2 Car 119.999
22 8 10 HC C3 C2 60.002
8 10 12 C3 C2 Car 119.999
9 8 11 C3 C3 C3 119.998
8 11 25 C3 C3 HC 90.000
8 11 26 C3 C3 HC 179.974
8 11 27 C3 C3 HC 90.000
10 8 11 C2 C3 C3 120.001
8 11 25 C3 C3 HC 90.000
8 11 26 C3 C3 HC 179.974
8 11 27 C3 C3 HC 90.000
22 8 11 HC C3 C3 59.998
8 11 25 C3 C3 HC 90.000
8 11 26 C3 C3 HC 179.974
8 11 27 C3 C3 HC 90.000
9 8 22 C3 C3 HC 179.974
10 8 22 C2 C3 HC 60.002
11 8 22 C3 C3 HC 59.998
23 9 13 HC C3 C2 79.995
24 9 13 HC C3 C2 160.004
13 9 23 C2 C3 HC 79.995
24 9 23 HC C3 HC 80.009
13 9 24 C2 C3 HC 160.004
23 9 24 HC C3 HC 80.009
26 11 25 HC C3 HC 90.000
27 11 25 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
27 11 26 HC C3 HC 90.000
25 11 27 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
15 12 14 Car Car Car 120.001
12 14 16 Car Car Car 120.001
12 14 29 Car Car HC 120.001
14 12 15 Car Car Car 120.001
12 15 17 Car Car Car 120.001
12 15 30 Car Car HC 120.002
29 14 16 HC Car Car 119.998
14 16 18 Car Car Car 119.998
14 16 31 Car Car HC 120.000
16 14 29 Car Car HC 119.998
30 15 17 HC Car Car 119.998
15 17 18 Car Car Car 120.001
15 17 32 Car Car HC 120.001
17 15 30 Car Car HC 119.998
31 16 18 HC Car Car 120.002
18 16 31 Car Car HC 120.002
32 17 18 HC Car Car 119.998
18 17 32 Car Car HC 119.998
21 19 20 C1 C2 C1 120.001
20 19 21 C1 C2 C1 120.001
TORSION ANGLES
10 2 3 13 0.026
10 2 3 28 179.974
3 2 10 8 0.026
3 2 10 12 179.974
2 3 13 1 179.974
2 3 13 9 0.026
28 3 13 1 0.026
28 3 13 9 179.974
18 4 5 19 179.974
33 4 5 19 0.026
5 4 18 16 0.026
5 4 18 17 179.974
33 4 18 16 179.974
33 4 18 17 0.026
4 5 19 20 179.974
4 5 19 21 0.026
10 8 9 13 0.026
10 8 9 23 179.974
10 8 9 24 179.974
11 8 9 13 179.974
11 8 9 23 0.026
11 8 9 24 0.026
22 8 9 13 179.974
22 8 9 23 0.026
22 8 9 24 0.026
9 8 10 2 0.026
9 8 10 12 179.974
11 8 10 2 179.974
11 8 10 12 0.026
22 8 10 2 179.974
22 8 10 12 0.026
9 8 11 25 0.026
9 8 11 26 180.000
9 8 11 27 179.974
10 8 11 25 179.974
10 8 11 26 180.000
10 8 11 27 0.026
22 8 11 25 179.974
22 8 11 26 180.000
22 8 11 27 0.026
8 9 13 1 179.974
8 9 13 3 0.026
23 9 13 1 0.026
23 9 13 3 179.974
24 9 13 1 0.026
24 9 13 3 179.974
2 10 12 14 0.026
2 10 12 15 179.974
8 10 12 14 179.974
8 10 12 15 0.026
10 12 14 16 179.974
10 12 14 29 0.026
15 12 14 16 0.026
15 12 14 29 179.974
10 12 15 17 179.974
10 12 15 30 0.026
14 12 15 17 0.026
14 12 15 30 179.974
12 14 16 18 0.026
12 14 16 31 179.974
29 14 16 18 179.974
29 14 16 31 0.026
12 15 17 18 0.026
12 15 17 32 179.974
30 15 17 18 179.974
30 15 17 32 0.026
14 16 18 4 179.974
14 16 18 17 0.026
31 16 18 4 0.026
31 16 18 17 179.974
15 17 18 4 179.974
15 17 18 16 0.026
32 17 18 4 0.026
32 17 18 16 179.974
5 19 20 7 180.000
21 19 20 7 180.000
5 19 21 6 180.000
20 19 21 6 180.000
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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