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Lumiracoxib |
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ID: API-9497 CAS:220991-20-8 Supplier:APIchem SMILES:Clc1c(Nc2c(cc(cc2)C)CC(=O)O)c(F)ccc1 ChemMol.com FORMULA: C15H13ClFNO2
MASS: 293.7206
EXACT MASS: 293.0618846
INTERATOMIC DISTANCES
Cl 1 F 2 O 3 O 4 N 5 C 6
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Cl 1 0.0000
F 2 3.4641 0.0000
O 3 4.5826 5.1962 0.0000
O 4 5.1961 4.5826 1.7321 0.0000
N 5 2.0000 2.0000 3.6055 3.6055 0.0000
C 6 3.6055 2.6458 2.6458 2.0000 1.7320 0.0000
C 7 3.0000 1.7321 3.4641 2.9999 1.0000 1.0000
C 8 4.5826 3.0000 3.0000 1.7320 2.6457 1.0000
C 9 5.0000 2.6458 4.0000 2.6457 3.0000 1.7320
C 10 3.4641 3.4641 1.7321 1.7320 2.0000 1.0000
C 11 3.6056 1.0000 4.3590 3.6055 1.7321 1.7321
C 12 4.5826 1.7320 4.5826 3.4641 2.6458 2.0000
C 13 1.7321 1.7320 4.5826 4.5826 1.0001 2.6458
C 14 6.0000 3.4641 4.5826 2.9999 4.0000 2.6457
C 15 1.0001 2.6457 5.0001 5.2915 1.7321 3.4641
C 16 2.6458 1.0000 5.2915 5.0000 1.7321 3.0000
C 17 4.3589 4.3589 1.0001 1.0000 2.9999 1.7320
C 18 1.7321 3.0000 6.0000 6.2450 2.6458 4.3589
C 19 3.0000 1.7320 6.2450 6.0000 2.6458 4.0000
C 20 2.6458 2.6457 6.5575 6.5574 3.0000 4.5826
H 21 5.0104 3.6200 2.7431 1.2347 3.1407 1.4158
H 22 2.8556 3.1022 2.1829 2.3450 1.4332 1.0812
H 23 3.3038 3.8917 1.4156 2.0295 2.1943 1.5967
H 24 3.4849 0.3800 4.8708 4.2100 1.8397 2.2901
H 25 1.7732 2.6200 3.2070 3.4849 0.6200 1.8397
H 26 5.0104 1.8397 5.1928 4.0130 3.1408 2.6200
H 27 6.0319 3.8121 4.1339 2.4824 4.0478 2.5121
H 28 6.6200 4.0131 5.0104 3.3532 4.6200 3.2380
H 29 6.0319 3.1995 5.0675 3.5504 4.0478 2.9083
H 30 1.8397 3.6200 6.3328 6.7055 3.1408 4.8708
H 31 3.6200 1.8396 6.7055 6.3327 3.1408 4.3433
H 32 3.1408 3.1407 7.1725 7.1724 3.6200 5.1927
H 33 5.1927 5.7415 0.6200 1.8397 4.2100 3.1408
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.0000 1.0000 0.0000
C 10 1.7320 1.7320 2.6457 0.0000
C 11 1.0001 2.0000 1.7321 2.6458 0.0000
C 12 1.7321 1.7321 1.0001 3.0000 1.0000 0.0000
C 13 1.7321 3.4641 3.6056 3.0000 2.0000 3.0000
C 14 3.0000 1.7320 1.0000 3.4641 2.6458 1.7321
C 15 2.6458 4.3589 4.5826 3.6056 3.0000 4.0000
C 16 2.0000 3.6056 3.4641 3.6055 1.7320 2.6457
C 17 2.6457 2.0000 2.9999 1.0000 3.4641 3.6055
C 18 3.4641 5.1962 5.2915 4.5826 3.6055 4.5826
C 19 3.0000 4.5826 4.3589 4.5826 2.6457 3.4641
C 20 3.6056 5.2915 5.1962 5.0000 3.4641 4.3589
H 21 2.2900 0.6200 1.4157 1.8397 2.6200 2.2901
H 22 1.4155 2.0295 2.8113 0.6199 2.4060 2.9561
H 23 2.1828 2.3450 3.2656 0.6199 3.1512 3.5888
H 24 1.4158 2.6200 2.2901 3.1408 0.6200 1.4158
H 25 1.4158 2.8292 3.3533 1.7732 2.2901 3.1408
H 26 2.2901 2.2901 1.4158 3.6200 1.4158 0.6200
H 27 3.0634 1.5200 1.1766 3.1995 2.9083 2.1115
H 28 3.6200 2.2901 1.6200 4.0130 3.2380 2.2901
H 29 3.0634 2.1114 1.1766 3.8121 2.5121 1.5201
H 30 4.0131 5.7415 5.8809 5.0104 4.2100 5.1927
H 31 3.3533 4.8212 4.4726 5.0104 2.8291 3.5191
H 32 4.2100 5.8808 5.7415 5.6199 4.0130 4.8707
H 33 4.0130 3.3533 4.3433 2.2901 4.8708 5.0105
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.5826 0.0000
C 15 1.0000 5.5678 0.0000
C 16 1.0000 4.3589 1.7320 0.0000
C 17 4.0000 3.6055 4.5826 4.5826 0.0000
C 18 1.7320 6.2450 1.0000 2.0000 5.5677 0.0000
C 19 1.7320 5.1962 2.0000 1.0000 5.5677 1.7320
C 20 2.0000 6.0828 1.7320 1.7320 6.0000 1.0000
H 21 4.0130 1.8396 4.8708 4.2100 1.7732 5.7415
H 22 2.4267 3.7220 2.9899 3.1102 1.5967 3.9717
H 23 3.1671 4.0760 3.6167 3.8981 1.0812 4.6147
H 24 1.7732 3.1408 2.7431 1.2347 4.0130 3.2069
H 25 1.4158 4.3433 1.8397 2.2901 2.7430 2.8292
H 26 3.3533 1.8397 4.3433 2.8292 4.2100 4.8212
H 27 4.7390 0.6200 5.6972 4.6403 3.1879 6.4446
H 28 5.1927 0.6200 6.1810 4.9340 4.0600 6.8428
H 29 4.5067 0.6200 5.5055 4.1517 4.0750 6.1022
H 30 2.2901 6.8428 1.4158 2.6200 5.9770 0.6200
H 31 2.2900 5.2330 2.6199 1.4157 5.9769 2.2900
H 32 2.6199 6.6018 2.2900 2.2900 6.6199 1.4157
H 33 5.1928 4.8212 5.6200 5.8809 1.4158 6.6200
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
H 21 5.1927 5.8808 0.0000
H 22 4.0630 4.4225 2.2860 0.0000
H 23 4.8384 5.1440 2.3980 0.7970 0.0000
H 24 2.0699 2.9435 3.2400 2.8161 3.5955 0.0000
H 25 3.1408 3.3533 3.2380 1.1541 1.7992 2.4522
H 26 3.5191 4.4726 2.8059 3.5650 4.2079 1.6200
H 27 5.5323 6.3723 1.4244 3.5474 3.7890 3.4625
H 28 5.7415 6.6486 2.2900 4.3066 4.6160 3.7058
H 29 4.9156 5.8449 2.3470 3.9864 4.4317 2.9171
H 30 2.2901 1.4158 6.2700 4.3920 4.9811 3.8242
H 31 0.6200 1.4158 5.4399 4.5254 5.3138 2.2145
H 32 1.4158 0.6200 6.4759 5.0418 5.7601 3.4641
H 33 6.8428 7.1725 3.0000 2.7806 2.0285 5.4053
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.6739 0.0000
H 27 4.3108 2.3470 0.0000
H 28 4.9591 2.2901 0.8768 0.0000
H 29 4.4626 1.4245 1.2400 0.8768 0.0000
H 30 3.2380 5.4400 7.0254 7.4443 6.7128 0.0000
H 31 3.6739 3.4641 5.6264 5.7415 4.8869 2.8059
H 32 3.9665 4.9340 6.9178 7.1535 6.3310 1.6199
H 33 3.8242 5.6083 4.3206 5.1927 5.3469 6.9508
H 31 H 32 H 33
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H 31 0.0000
H 32 1.6200 0.0000
H 33 7.2919 7.7883 0.0000
ATOMIC CHARGES
Cl 1 -0.0815292683
F 2 -0.2034966906
O 3 -0.4803840845
O 4 -0.2506505513
N 5 -0.3108928865
C 6 -0.0153715785
C 7 0.0351629952
C 8 -0.0533724870
C 9 -0.0500631008
C 10 0.0716115273
C 11 -0.0400140012
C 12 -0.0570699637
C 13 0.0855355796
C 14 -0.0396987393
C 15 0.0648728570
C 16 0.1458492895
C 17 0.3091262480
C 18 -0.0414081665
C 19 -0.0245128660
C 20 -0.0575507431
H 21 0.0623607438
H 22 0.0426838290
H 23 0.0426838290
H 24 0.0636211129
H 25 0.1522784591
H 26 0.0620774049
H 27 0.0277533962
H 28 0.0277533962
H 29 0.0277533962
H 30 0.0632680989
H 31 0.0646730990
H 32 0.0618886563
H 33 0.2950612096
BOND ANGLES
33 3 17 HO O3 C2 120.000
17 3 33 C2 O3 HO 120.000
13 5 7 Car Npl Car 119.998
5 7 11 Npl Car Car 119.998
25 5 7 HC Npl Car 120.002
5 7 11 Npl Car Car 119.998
7 5 13 Car Npl Car 119.998
5 13 15 Npl Car Car 119.998
5 13 16 Npl Car Car 120.001
25 5 13 HC Npl Car 120.000
5 13 15 Npl Car Car 119.998
5 13 16 Npl Car Car 120.001
7 5 25 Car Npl HC 120.002
13 5 25 Car Npl HC 120.000
8 6 7 Car Car Car 120.001
6 7 11 Car Car Car 120.001
10 6 7 C3 Car Car 119.999
6 7 11 Car Car Car 120.001
7 6 8 Car Car Car 120.001
6 8 9 Car Car Car 120.001
6 8 21 Car Car HC 120.002
10 6 8 C3 Car Car 120.001
6 8 9 Car Car Car 120.001
6 8 21 Car Car HC 120.002
7 6 10 Car Car C3 119.999
6 10 17 Car C3 C2 119.999
6 10 22 Car C3 HC 80.000
6 10 23 Car C3 HC 160.002
8 6 10 Car Car C3 120.001
6 10 17 Car C3 C2 119.999
6 10 22 Car C3 HC 80.000
6 10 23 Car C3 HC 160.002
21 8 9 HC Car Car 119.998
8 9 12 Car Car Car 120.001
8 9 14 Car Car C3 120.001
9 8 21 Car Car HC 119.998
14 9 12 C3 Car Car 119.998
9 12 26 Car Car HC 120.000
12 9 14 Car Car C3 119.998
9 14 27 Car C3 HC 90.000
9 14 28 Car C3 HC 179.974
9 14 29 Car C3 HC 90.000
22 10 17 HC C3 C2 160.002
23 10 17 HC C3 C2 80.000
17 10 22 C2 C3 HC 160.002
23 10 22 HC C3 HC 80.002
17 10 23 C2 C3 HC 80.000
22 10 23 HC C3 HC 80.002
24 11 12 HC Car Car 120.002
11 12 26 Car Car HC 120.002
12 11 24 Car Car HC 120.002
16 13 15 Car Car Car 120.001
13 15 18 Car Car Car 120.001
15 13 16 Car Car Car 120.001
13 16 19 Car Car Car 119.999
28 14 27 HC C3 HC 90.000
29 14 27 HC C3 HC 179.974
27 14 28 HC C3 HC 90.000
29 14 28 HC C3 HC 90.000
27 14 29 HC C3 HC 179.974
28 14 29 HC C3 HC 90.000
30 18 20 HC Car Car 120.001
18 20 32 Car Car HC 119.998
20 18 30 Car Car HC 120.001
31 19 20 HC Car Car 120.002
19 20 32 Car Car HC 120.002
20 19 31 Car Car HC 120.002
TORSION ANGLES
33 3 17 4 0.026
33 3 17 10 179.974
13 5 7 6 179.974
13 5 7 11 0.026
25 5 7 6 0.026
25 5 7 11 179.974
7 5 13 15 179.974
7 5 13 16 0.026
25 5 13 15 0.026
25 5 13 16 179.974
8 6 7 5 179.974
8 6 7 11 0.026
10 6 7 5 0.026
10 6 7 11 179.974
7 6 8 9 0.026
7 6 8 21 179.974
10 6 8 9 179.974
10 6 8 21 0.026
7 6 10 17 179.974
7 6 10 22 0.026
7 6 10 23 0.026
8 6 10 17 0.026
8 6 10 22 179.974
8 6 10 23 179.974
5 7 11 12 179.974
5 7 11 24 0.026
6 7 11 12 0.026
6 7 11 24 179.974
6 8 9 12 0.026
6 8 9 14 179.974
21 8 9 12 179.974
21 8 9 14 0.026
8 9 12 11 0.026
8 9 12 26 179.974
14 9 12 11 179.974
14 9 12 26 0.026
8 9 14 27 0.026
8 9 14 28 180.000
8 9 14 29 179.974
12 9 14 27 179.974
12 9 14 28 180.000
12 9 14 29 0.026
6 10 17 3 179.974
6 10 17 4 0.026
22 10 17 3 0.026
22 10 17 4 179.974
23 10 17 3 0.026
23 10 17 4 179.974
7 11 12 9 0.026
7 11 12 26 179.974
24 11 12 9 179.974
24 11 12 26 0.026
5 13 15 1 0.026
5 13 15 18 179.974
16 13 15 1 179.974
16 13 15 18 0.026
5 13 16 2 0.026
5 13 16 19 179.974
15 13 16 2 179.974
15 13 16 19 0.026
1 15 18 20 179.974
1 15 18 30 0.026
13 15 18 20 0.026
13 15 18 30 179.974
2 16 19 20 179.974
2 16 19 31 0.026
13 16 19 20 0.026
13 16 19 31 179.974
15 18 20 19 0.026
15 18 20 32 179.974
30 18 20 19 179.974
30 18 20 32 0.026
16 19 20 18 0.026
16 19 20 32 179.974
31 19 20 18 179.974
31 19 20 32 0.026
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