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Omeprazole |
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ID: AC-4676 CAS:73590-58-6 Supplier:Hangzhou APIChem Technology Co., Limited SMILES:c1(c(ncc(c1OC)C)CS(=O)c1[nH]c2ccc(cc2n1)OC)C OMe FORMULA: C17H19N3O3S
MASS: 345.4161
EXACT MASS: 345.1147125
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8267 0.0000
N 3 1.4330 0.8235 0.0000
C 4 1.6550 1.4249 0.8214 0.0000
C 5 1.4356 1.6484 1.4272 0.8254 0.0000
C 6 0.8295 1.4280 1.6491 1.4290 0.8259 0.0000
C 7 2.1849 2.4702 2.1791 1.4293 0.8218 1.4253
C 8 0.8309 1.3190 2.1050 2.4666 2.2490 1.5363
C 9 5.3688 4.9672 5.4757 6.2826 6.6119 6.1967
C 10 5.4824 4.9714 5.3707 6.1912 6.6149 6.2947
C 11 4.9016 4.3211 4.6503 5.4714 5.9460 5.6922
C 12 4.6482 4.3160 4.8932 5.6801 5.9437 5.4776
C 13 3.9449 3.5468 4.0894 4.8853 5.1883 4.7717
C 14 4.0909 3.5452 3.9406 4.7603 5.1851 4.8913
N 15 3.4363 2.8147 3.1428 3.9642 4.4319 4.2058
C 16 2.7548 2.2499 2.7531 3.5536 3.8983 3.5605
N 17 3.1480 2.8180 3.4367 4.2032 4.4378 3.9773
S 18 1.9703 1.4250 1.9681 2.7508 3.0734 2.7571
O 19 1.8397 1.6482 2.3959 3.0731 3.1860 2.6686
C 20 1.5924 0.8233 1.1629 1.9681 2.3961 2.2513
O 21 1.5282 2.2382 2.4601 2.1022 1.3169 0.8290
C 22 2.3146 3.0586 3.2802 2.8585 2.0397 1.6580
O 23 6.0792 5.7287 6.2701 7.0701 7.3645 6.9087
C 24 6.8170 6.5073 7.0730 7.8665 8.1325 7.6448
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.9554 0.0000
C 9 7.4322 4.8577 0.0000
C 10 7.4352 5.0794 0.8273 0.0000
C 11 6.7607 4.5928 1.4308 0.8255 0.0000
C 12 6.7586 4.0902 0.8228 1.4305 1.6530 0.0000
C 13 6.0078 3.4652 1.4272 1.6525 1.4341 0.8241
C 14 6.0047 3.7628 1.6516 1.4332 0.8309 1.4302
N 15 5.2458 3.2328 2.4655 2.2343 1.5151 2.1172
C 16 4.7201 2.4513 2.7313 2.7359 2.1573 2.1501
N 17 5.2517 2.6404 2.2274 2.4672 2.1227 1.5073
S 18 3.8952 1.8080 3.5490 3.5534 2.9356 2.9296
O 19 3.9852 1.3405 3.5477 3.7393 3.2651 2.8104
C 20 3.2091 1.7998 4.3153 4.2401 3.5516 3.7325
O 21 1.4572 2.0000 6.8320 6.9912 6.4271 6.0799
C 22 1.8947 2.6485 7.5053 7.7140 7.1826 6.7306
O 23 8.1816 5.5132 0.8314 1.4364 2.1906 1.4312
C 24 8.9455 6.2109 1.6627 2.1964 2.9887 2.1913
C 13 C 14 N 15 C 16 N 17 S 18
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C 13 0.0000
C 14 0.8265 0.0000
N 15 1.3373 0.8265 0.0000
C 16 1.3374 1.3374 0.8266 0.0000
N 17 0.8264 1.3372 1.3372 0.8265 0.0000
S 18 2.1377 2.1366 1.4703 0.8249 1.4727 0.0000
O 19 2.1369 2.4343 1.9857 1.1652 1.3204 0.8250
C 20 2.9266 2.8069 2.0367 1.5902 2.2932 0.8212
O 21 5.4201 5.6127 4.9642 4.2753 4.6050 3.4984
C 22 6.1124 6.3604 5.7422 5.0254 5.2886 4.2720
O 23 2.1860 2.4829 3.2952 3.5175 2.9351 4.3236
C 24 2.9837 3.3142 4.1255 4.3207 3.6947 5.1161
O 19 C 20 O 21 C 22 O 23 C 24
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O 19 0.0000
C 20 1.4265 0.0000
O 21 3.2849 3.0587 0.0000
C 22 3.9793 3.8753 0.8290 0.0000
O 23 4.2416 5.1074 7.5070 8.1459 0.0000
C 24 4.9778 5.9103 8.2107 8.8184 0.8313 0.0000
ATOMIC CHARGES
C 1 0.0263186573
C 2 0.0718916638
N 3 -0.2476228667
C 4 0.0971585866
C 5 0.0308998079
C 6 0.1333175704
C 7 0.0358392346
C 8 0.0354728685
C 9 0.1403381271
C 10 0.0385467750
C 11 0.0238178573
C 12 0.0575791793
C 13 0.1041631767
C 14 0.1013456663
N 15 -0.2177130514
C 16 0.2207780232
N 17 -0.2176126940
S 18 0.1072946379
O 19 -0.2480829238
C 20 0.1447150126
O 21 -0.4719754818
C 22 0.2524376228
O 23 -0.4713749834
C 24 0.2524675337
BOND ANGLES
7 5 6 C3 Car Car 119.761
5 6 1 Car Car Car 120.273
5 6 21 Car Car O3 105.449
21 6 1 O3 Car Car 134.278
6 1 8 Car Car C3 135.414
6 1 2 Car Car Car 119.134
6 5 7 Car Car C3 119.761
1 6 21 Car Car O3 134.278
6 21 22 Car O3 C3 179.974
2 1 8 Car Car C3 105.452
12 13 14 Car Car Car 120.096
13 14 15 Car Car Nar 107.998
23 9 10 O3 Car Car 119.998
9 10 11 Car Car Car 119.930
10 9 23 Car Car O3 119.998
9 23 24 Car O3 C3 179.974
18 16 17 Sox Car Nar 126.199
16 17 13 Car Nar Car 108.015
17 16 18 Nar Car Sox 126.199
16 18 19 Car Sox O2 89.854
16 18 20 Car Sox C3 150.033
14 13 12 Car Car Car 120.096
13 12 9 Car Car Car 120.126
20 18 19 C3 Sox O2 120.113
8 1 2 C3 Car Car 105.452
1 2 3 Car Car Nar 120.537
19 18 20 O2 Sox C3 120.113
18 20 2 Sox C3 Car 120.110
TORSION ANGLES
3 4 5 6 0.026
3 4 5 7 179.974
4 5 6 1 0.026
4 5 6 21 179.974
7 5 6 1 179.974
7 5 6 21 0.026
5 6 1 8 179.974
5 6 1 2 0.026
21 6 1 8 0.026
21 6 1 2 179.974
5 6 21 22 0.026
1 6 21 22 179.974
1 2 3 4 0.026
20 2 3 4 179.974
13 12 9 10 0.026
13 12 9 23 179.974
17 13 14 11 179.974
17 13 14 15 0.026
12 13 14 11 0.026
12 13 14 15 179.974
12 9 10 11 0.026
23 9 10 11 179.974
12 9 23 24 179.974
10 9 23 24 0.026
9 10 11 14 0.026
10 11 14 13 0.026
10 11 14 15 179.974
13 14 15 16 0.026
11 14 15 16 179.974
14 15 16 17 0.026
14 15 16 18 179.974
15 16 17 13 0.026
18 16 17 13 179.974
16 17 13 14 0.026
16 17 13 12 179.974
15 16 18 19 179.974
15 16 18 20 0.026
17 16 18 19 0.026
17 16 18 20 179.974
14 13 12 9 0.026
17 13 12 9 179.974
6 1 2 3 0.026
6 1 2 20 179.974
8 1 2 3 179.974
8 1 2 20 0.026
16 18 20 2 179.974
19 18 20 2 0.026
18 20 2 3 179.974
18 20 2 1 0.026
2 3 4 5 0.026
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