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Clinafloxacin |
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ID: API-28718 CAS:105956-97-6 Supplier:APIchem SMILES:Clc1c2n(C3CC3)cc(c(=O)c2cc(F)c1N1CC(N)CC1)C(=O)O ChemMol.com FORMULA: C17H17ClFN3O3
MASS: 365.7866
EXACT MASS: 365.0942473
INTERATOMIC DISTANCES
Cl 1 F 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
F 2 3.5399 0.0000
O 3 4.3971 3.6625 0.0000
O 4 5.0315 6.1506 3.0000 0.0000
O 5 5.3283 5.3518 1.7320 1.7321 0.0000
N 6 2.0316 4.0693 3.0000 3.0000 3.4641 0.0000
N 7 2.0483 2.0483 4.6483 6.3149 6.0692 3.5302
N 8 3.4470 4.4253 7.1829 8.4378 8.4825 5.4515
C 9 1.7487 4.6484 4.0000 3.6056 4.3589 1.0000
C 10 2.3972 5.6014 4.8916 3.9664 5.0195 1.9318
C 11 1.4999 4.9310 4.8916 4.5747 5.3535 1.9318
C 12 1.7702 3.0693 2.6457 3.6055 3.6055 1.0000
C 13 2.8665 3.4288 6.2557 7.7063 7.6221 4.7697
C 14 1.8825 3.0449 5.4162 6.7190 6.7016 3.7711
C 15 3.4288 2.8665 6.1206 7.9323 7.6268 5.1246
C 16 3.0449 1.8825 5.1603 7.1319 6.7102 4.4613
C 17 1.7702 1.7702 3.6691 5.3622 5.0692 2.7087
C 18 3.0315 4.6528 2.6457 2.0000 2.6457 1.0000
C 19 1.0001 2.7151 3.5080 4.6204 4.6263 1.7603
C 20 2.6838 2.7152 1.7320 3.4641 2.9999 1.7320
C 21 3.6413 4.4272 1.7320 1.7321 1.7320 1.7320
C 22 2.7152 1.0000 3.0489 5.2641 4.6401 3.0693
C 23 3.5022 3.5302 1.0000 2.6458 2.0000 2.0000
C 24 3.0693 1.7701 2.0073 4.3908 3.6230 2.6903
C 25 4.6176 5.2622 2.0000 1.0001 1.0000 2.6457
H 26 1.1659 4.0979 3.8859 3.9616 4.4916 1.0312
H 27 2.8980 5.8997 4.7783 3.4992 4.6991 1.9768
H 28 2.7623 6.1137 5.5102 4.4470 5.5908 2.5500
H 29 1.8386 5.3663 5.5102 5.1079 5.9554 2.5501
H 30 0.9094 4.4181 4.7783 4.8472 5.4389 1.9768
H 31 2.4746 3.9506 6.3620 7.4806 7.5879 4.4877
H 32 1.2625 3.0849 5.0198 6.1476 6.2151 3.1778
H 33 1.9120 3.6598 5.8469 6.9136 7.0378 3.9209
H 34 3.8751 3.4547 6.7399 8.5081 8.2380 5.6594
H 35 3.9442 2.7791 6.2461 8.2472 7.8207 5.5289
H 36 3.6597 1.9121 5.4392 7.5843 7.0516 5.0035
H 37 3.0849 1.2626 4.6320 6.7606 6.2279 4.2377
H 38 3.3810 5.2631 3.1408 1.7732 2.8292 1.4158
H 39 3.6892 1.8858 1.7865 4.5015 3.5019 3.1811
H 40 4.0543 4.7280 7.6711 9.0250 9.0189 6.0472
H 41 3.3146 4.8014 7.3112 8.3458 8.5172 5.3458
H 42 5.6515 6.6685 3.3533 0.6200 1.8397 3.6200
N 7 N 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 2.5876 0.0000
C 9 3.6625 5.1407 0.0000
C 10 4.4311 5.5185 1.0000 0.0000
C 11 3.5460 4.5201 1.0000 1.0000 0.0000
C 12 2.7152 4.9178 1.7320 2.7320 2.3941 0.0000
C 13 1.6181 1.0000 4.6140 5.1476 4.1570 4.1230
C 14 1.0000 1.7821 3.6308 4.2167 3.2433 3.1546
C 15 1.6181 1.7820 5.1506 5.8084 4.8491 4.3330
C 16 1.0000 2.5876 4.6542 5.4310 4.5393 3.5812
C 17 1.0000 3.5202 3.0489 3.9400 3.1924 1.8001
C 18 4.4272 6.4455 1.7320 2.3941 2.7320 1.7320
C 19 1.7701 3.8767 2.0074 2.9089 2.2230 1.0416
C 20 3.0693 5.5205 2.6457 3.6326 3.3858 1.0000
C 21 4.6528 6.9163 2.6457 3.3858 3.6326 2.0000
C 22 1.7701 4.3526 3.6691 4.6362 4.0202 2.0693
C 23 4.0692 6.5040 3.0000 3.8982 3.8982 1.7320
C 24 2.7151 5.2961 3.5081 4.5081 4.0992 1.7761
C 25 5.6380 7.9159 3.4641 4.0576 4.4641 2.9999
H 26 3.0425 4.6018 0.6200 1.5038 1.0313 1.3659
H 27 4.8922 6.1138 1.2648 0.6200 1.5967 2.9046
H 28 4.8099 5.6287 1.5967 0.6200 1.2648 3.3214
H 29 3.8151 4.4161 1.5968 1.2648 0.6200 2.9878
H 30 2.9405 3.9595 1.2648 1.5967 0.6200 2.1649
H 31 1.9419 0.9751 4.1667 4.5708 3.5708 3.9973
H 32 1.1202 2.2972 3.0108 3.6121 2.6506 2.6269
H 33 1.6116 1.5351 3.6198 4.0701 3.0723 3.4405
H 34 2.1990 1.5350 5.6180 6.2158 5.2358 4.9033
H 35 2.0014 2.2972 5.6350 6.3383 5.3961 4.6799
H 36 1.6116 2.8881 5.2457 6.0401 5.1562 4.0893
H 37 1.1202 3.1853 4.5599 5.4084 4.5800 3.2978
H 38 4.9377 6.8265 1.8397 2.2456 2.8015 2.2901
H 39 3.2147 5.8019 4.0532 5.0508 4.6910 2.3300
H 40 3.0317 0.6200 5.7569 6.1375 5.1394 5.4803
H 41 2.8491 0.6200 4.9280 5.2038 4.2178 4.9171
H 42 6.9128 9.0561 4.2100 4.5229 5.1697 4.2100
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0001 0.0000
C 15 1.0000 1.6181 0.0000
C 16 1.6180 1.6180 1.0000 0.0000
C 17 2.5876 1.7820 2.5876 1.7820 0.0000
C 18 5.7413 4.7464 6.0400 5.3126 3.5321 0.0000
C 19 3.0892 2.1140 3.3679 2.7169 1.0416 2.6799
C 20 4.6326 3.7403 4.6377 3.7506 2.0693 2.0000
C 21 6.1175 5.1543 6.2622 5.4282 3.6766 1.0000
C 22 3.3679 2.7169 3.0891 2.1140 1.0416 3.6766
C 23 5.6279 4.7220 5.6328 4.7315 3.0693 1.7320
C 24 4.3330 3.5812 4.1230 3.1546 1.8001 3.0416
C 25 7.1159 6.1542 7.2412 6.3863 4.6535 1.7320
H 26 4.0283 3.0372 4.5373 4.0347 2.4519 1.9850
H 27 5.7065 4.7560 6.3265 5.8898 4.3131 2.1649
H 28 5.3625 4.4820 6.0959 5.8039 4.4106 2.9878
H 29 4.1900 3.3561 4.9736 4.7835 3.6019 3.3214
H 30 3.5509 2.6261 4.2296 3.9294 2.6566 2.9046
H 31 0.8500 0.9751 1.8443 2.2990 2.7536 5.4845
H 32 1.6117 0.6200 2.1990 2.0014 1.5351 4.1629
H 33 1.1203 0.6201 2.0015 2.1990 2.2972 4.9174
H 34 1.1201 2.0014 0.6200 1.6117 3.1854 6.5940
H 35 1.6115 2.1989 0.6199 1.1202 2.8881 6.4071
H 36 2.0014 2.1989 1.1202 0.6200 2.2972 5.8192
H 37 2.1989 2.0014 1.6116 0.6200 1.5351 5.0207
H 38 6.1768 5.1770 6.5382 5.8513 4.0793 0.6201
H 39 4.8217 4.1258 4.5176 3.5252 2.3593 3.3912
H 40 1.4157 2.3266 1.9172 2.8491 4.0025 7.0376
H 41 1.4158 1.9172 2.3266 3.0317 3.6991 6.3457
H 42 8.3188 7.3334 8.5289 7.7141 5.9517 2.6200
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.7760 0.0000
C 21 3.0415 1.7320 0.0000
C 22 1.8000 1.8001 3.5321 0.0000
C 23 2.6902 1.0000 1.0000 2.7087 0.0000
C 24 2.0693 1.0417 2.6799 1.0416 1.7603 0.0000
C 25 4.0415 2.6457 1.0000 4.4240 1.7320 3.4922
H 26 1.4128 2.3547 2.7603 3.1375 2.9020 3.0999
H 27 3.2715 3.7074 3.1614 4.9124 3.8110 4.6569
H 28 3.4013 4.2409 3.9850 5.1668 4.5176 5.0948
H 29 2.7002 3.9850 4.2409 4.4962 4.5177 4.6561
H 30 1.7554 3.1614 3.7074 3.5477 3.8110 3.7504
H 31 2.9629 4.6644 5.9881 3.6880 5.6300 4.5537
H 32 1.5903 3.3067 4.6221 2.5608 4.2621 3.2978
H 33 2.4115 4.1362 5.4270 3.2814 5.0907 4.0893
H 34 3.9145 5.2448 6.8518 3.7090 6.2418 4.7430
H 35 3.7702 4.8699 6.5472 3.1987 5.8479 4.2392
H 36 3.2813 4.1521 5.8635 2.4116 5.1057 3.4405
H 37 2.5608 3.3228 5.0371 1.5903 4.2766 2.6269
H 38 3.1710 2.6200 1.4158 4.2811 2.2901 3.6616
H 39 2.6892 1.4559 2.8620 1.4558 1.8710 0.6199
H 40 4.4390 6.0382 7.4803 4.7658 7.0300 5.7447
H 41 3.8914 5.6098 6.8964 4.6129 6.5697 5.4984
H 42 5.2310 4.0130 2.2901 5.8082 3.1408 4.9002
C 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
H 26 3.6737 0.0000
H 27 3.7113 1.8684 0.0000
H 28 4.6156 2.0337 0.9499 0.0000
H 29 5.0512 1.6371 1.8798 1.2153 0.0000
H 30 4.6123 0.9473 2.1652 1.8797 0.9498 0.0000
H 31 6.9855 3.6270 5.1587 4.7150 3.5125 2.9973
H 32 5.6209 2.4184 4.1427 3.9018 2.8118 2.0308
H 33 6.4234 3.0697 4.6462 4.2552 3.0733 2.4811
H 34 7.8358 5.0139 6.7574 6.4591 5.2991 4.6218
H 35 7.5065 5.0165 6.8375 6.6518 5.5507 4.7763
H 36 6.7977 4.6278 6.4892 6.4206 5.4034 4.5477
H 37 5.9683 3.9505 5.8188 5.8337 4.8965 3.9928
H 38 1.8397 2.2511 1.8716 2.7827 3.3397 3.0949
H 39 3.5457 3.6797 5.1579 5.6481 5.2574 4.3604
H 40 8.4802 5.2130 6.7335 6.2409 5.0269 4.5793
H 41 7.8900 4.4311 5.8129 5.2553 4.0409 3.6979
H 42 1.4158 4.5784 4.0264 4.9762 5.6906 5.4578
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.3728 0.0000
H 33 0.5671 0.8297 0.0000
H 34 1.9265 2.6163 2.2381 0.0000
H 35 2.4599 2.7508 2.6163 0.8297 0.0000
H 36 2.7733 2.6163 2.7509 1.6170 0.8704 0.0000
H 37 2.8072 2.2381 2.6163 2.2129 1.6169 0.8297
H 38 5.8553 4.5758 5.2914 7.0752 6.9318 6.3751
H 39 5.1009 3.8809 4.6565 5.1349 4.5626 3.7243
H 40 1.5903 2.8774 2.1434 1.4801 2.3077 3.0317
H 41 0.9500 2.3076 1.4801 2.1434 2.8774 3.4011
H 42 8.0998 6.7647 7.5327 9.1089 8.8317 8.1535
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 5.5878 0.0000
H 39 2.9503 4.0042 0.0000
H 40 3.4669 7.4300 6.2216 0.0000
H 41 3.5992 6.6799 6.0383 1.0739 0.0000
H 42 7.3269 2.3715 4.9602 9.6421 8.9657 0.0000
ATOMIC CHARGES
Cl 1 -0.0793699121
F 2 -0.2034781593
O 3 -0.2862878052
O 4 -0.4770070440
O 5 -0.2449413149
N 6 -0.3414227330
N 7 -0.3249750909
N 8 -0.3258721241
C 9 0.0347298600
C 10 -0.0302309080
C 11 -0.0302309080
C 12 0.0735319616
C 13 0.0220845389
C 14 0.0275468139
C 15 -0.0204969054
C 16 0.0138164562
C 17 0.0860037771
C 18 0.0231674616
C 19 0.0888599423
C 20 0.0502612962
C 21 0.1220117697
C 22 0.1465381541
C 23 0.2034942873
C 24 -0.0117006021
C 25 0.3419787480
H 26 0.0527616699
H 27 0.0285775779
H 28 0.0285775779
H 29 0.0285775779
H 30 0.0285775779
H 31 0.0474044525
H 32 0.0478894009
H 33 0.0478894009
H 34 0.0295805602
H 35 0.0295805602
H 36 0.0464113160
H 37 0.0464113160
H 38 0.0818523324
H 39 0.0654473299
H 40 0.1185197680
H 41 0.1185197680
H 42 0.2954102538
BOND ANGLES
42 4 25 HO O3 C2 120.000
25 4 42 C2 O3 HO 120.000
12 6 9 Car Nar C3 120.001
6 9 10 Nar C3 C3 149.999
6 9 11 Nar C3 C3 149.999
6 9 26 Nar C3 HC 74.998
18 6 9 Car Nar C3 120.001
6 9 10 Nar C3 C3 149.999
6 9 11 Nar C3 C3 149.999
6 9 26 Nar C3 HC 74.998
9 6 12 C3 Nar Car 120.001
6 12 19 Nar Car Car 119.120
6 12 20 Nar Car Car 120.001
18 6 12 Car Nar Car 119.999
6 12 19 Nar Car Car 119.120
6 12 20 Nar Car Car 120.001
9 6 18 C3 Nar Car 120.001
6 18 21 Nar Car Car 120.001
6 18 38 Nar Car HC 120.002
12 6 18 Car Nar Car 119.999
6 18 21 Nar Car Car 120.001
6 18 38 Nar Car HC 120.002
16 7 14 C3 Npl C3 107.999
7 14 32 Npl C3 HC 84.008
7 14 33 Npl C3 HC 167.999
17 7 14 Car Npl C3 125.998
7 14 32 Npl C3 HC 84.008
7 14 33 Npl C3 HC 167.999
14 7 16 C3 Npl C3 107.999
7 16 36 Npl C3 HC 167.999
7 16 37 Npl C3 HC 84.001
17 7 16 Car Npl C3 126.002
7 16 36 Npl C3 HC 167.999
7 16 37 Npl C3 HC 84.001
14 7 17 C3 Npl Car 125.998
7 17 19 Npl Car Car 120.223
7 17 22 Npl Car Car 120.219
16 7 17 C3 Npl Car 126.002
7 17 19 Npl Car Car 120.223
7 17 22 Npl Car Car 120.219
40 8 13 HC N3 C3 120.001
8 13 14 N3 C3 C3 126.000
8 13 15 N3 C3 C3 126.002
8 13 31 N3 C3 HC 63.002
41 8 13 HC N3 C3 119.998
8 13 14 N3 C3 C3 126.000
8 13 15 N3 C3 C3 126.002
8 13 31 N3 C3 HC 63.002
13 8 40 C3 N3 HC 120.001
41 8 40 HC N3 HC 120.000
13 8 41 C3 N3 HC 119.998
40 8 41 HC N3 HC 120.000
11 9 10 C3 C3 C3 60.001
9 10 11 C3 C3 C3 59.999
9 10 27 C3 C3 HC 100.005
9 10 28 C3 C3 HC 159.993
26 9 10 HC C3 C3 135.003
9 10 11 C3 C3 C3 59.999
9 10 27 C3 C3 HC 100.005
9 10 28 C3 C3 HC 159.993
10 9 11 C3 C3 C3 60.001
9 11 29 C3 C3 HC 160.002
9 11 30 C3 C3 HC 100.005
26 9 11 HC C3 C3 75.002
9 11 29 C3 C3 HC 160.002
9 11 30 C3 C3 HC 100.005
10 9 26 C3 C3 HC 135.003
11 9 26 C3 C3 HC 75.002
27 10 11 HC C3 C3 160.004
10 11 29 C3 C3 HC 100.003
10 11 30 C3 C3 HC 160.004
28 10 11 HC C3 C3 99.994
10 11 29 C3 C3 HC 100.003
10 11 30 C3 C3 HC 160.004
11 10 27 C3 C3 HC 160.004
28 10 27 HC C3 HC 100.002
11 10 28 C3 C3 HC 99.994
27 10 28 HC C3 HC 100.002
30 11 29 HC C3 HC 99.993
29 11 30 HC C3 HC 99.993
20 12 19 Car Car Car 120.879
19 12 20 Car Car Car 120.879
12 20 23 Car Car Car 120.001
12 20 24 Car Car Car 120.884
15 13 14 C3 C3 C3 107.998
13 14 32 C3 C3 HC 167.991
13 14 33 C3 C3 HC 84.001
31 13 14 HC C3 C3 62.998
13 14 32 C3 C3 HC 167.991
13 14 33 C3 C3 HC 84.001
14 13 15 C3 C3 C3 107.998
13 15 16 C3 C3 C3 108.000
13 15 34 C3 C3 HC 83.996
13 15 35 C3 C3 HC 167.997
31 13 15 HC C3 C3 170.996
13 15 16 C3 C3 C3 108.000
13 15 34 C3 C3 HC 83.996
13 15 35 C3 C3 HC 167.997
14 13 31 C3 C3 HC 62.998
15 13 31 C3 C3 HC 170.996
33 14 32 HC C3 HC 83.991
32 14 33 HC C3 HC 83.991
34 15 16 HC C3 C3 168.005
15 16 36 C3 C3 HC 83.998
15 16 37 C3 C3 HC 167.997
35 15 16 HC C3 C3 84.003
15 16 36 C3 C3 HC 83.998
15 16 37 C3 C3 HC 167.997
16 15 34 C3 C3 HC 168.005
35 15 34 HC C3 HC 84.002
16 15 35 C3 C3 HC 84.003
34 15 35 HC C3 HC 84.002
37 16 36 HC C3 HC 83.999
36 16 37 HC C3 HC 83.999
22 17 19 Car Car Car 119.558
19 17 22 Car Car Car 119.558
17 22 24 Car Car Car 119.563
38 18 21 HC Car Car 119.997
18 21 23 Car Car Car 120.001
18 21 25 Car Car C2 120.001
21 18 38 Car Car HC 119.997
24 20 23 Car Car Car 119.116
23 20 24 Car Car Car 119.116
20 24 39 Car Car HC 120.218
25 21 23 C2 Car Car 119.999
23 21 25 Car Car C2 119.999
TORSION ANGLES
42 4 25 5 0.026
42 4 25 21 179.974
12 6 9 10 179.974
12 6 9 11 0.026
12 6 9 26 0.026
18 6 9 10 0.026
18 6 9 11 179.974
18 6 9 26 179.974
9 6 12 19 0.026
9 6 12 20 179.974
18 6 12 19 179.974
18 6 12 20 0.026
9 6 18 21 179.974
9 6 18 38 0.026
12 6 18 21 0.026
12 6 18 38 179.974
16 7 14 13 0.026
16 7 14 32 179.974
16 7 14 33 179.974
17 7 14 13 179.974
17 7 14 32 0.026
17 7 14 33 0.026
14 7 16 15 0.026
14 7 16 36 179.974
14 7 16 37 179.974
17 7 16 15 179.974
17 7 16 36 0.026
17 7 16 37 0.026
14 7 17 19 0.026
14 7 17 22 179.974
16 7 17 19 179.974
16 7 17 22 0.026
40 8 13 14 179.974
40 8 13 15 0.026
40 8 13 31 179.974
41 8 13 14 0.026
41 8 13 15 179.974
41 8 13 31 0.026
6 9 10 11 179.974
6 9 10 27 0.026
6 9 10 28 179.974
11 9 10 11 0.026
11 9 10 27 179.974
11 9 10 28 0.026
26 9 10 11 0.026
26 9 10 27 179.974
26 9 10 28 0.026
6 9 11 10 179.974
6 9 11 29 179.974
6 9 11 30 0.026
10 9 11 10 0.026
10 9 11 29 0.026
10 9 11 30 179.974
26 9 11 10 179.974
26 9 11 29 179.974
26 9 11 30 0.026
9 10 11 9 0.026
9 10 11 29 179.974
9 10 11 30 0.026
27 10 11 9 0.026
27 10 11 29 179.974
27 10 11 30 0.026
28 10 11 9 179.974
28 10 11 29 0.026
28 10 11 30 179.974
6 12 19 1 0.026
6 12 19 17 179.974
20 12 19 1 179.974
20 12 19 17 0.026
6 12 20 23 0.026
6 12 20 24 179.974
19 12 20 23 179.974
19 12 20 24 0.026
8 13 14 7 179.974
8 13 14 32 0.026
8 13 14 33 0.026
15 13 14 7 0.026
15 13 14 32 179.974
15 13 14 33 179.974
31 13 14 7 179.974
31 13 14 32 0.026
31 13 14 33 0.026
8 13 15 16 179.974
8 13 15 34 0.026
8 13 15 35 0.026
14 13 15 16 0.026
14 13 15 34 179.974
14 13 15 35 179.974
31 13 15 16 0.026
31 13 15 34 179.974
31 13 15 35 179.974
13 15 16 7 0.026
13 15 16 36 179.974
13 15 16 37 179.974
34 15 16 7 179.974
34 15 16 36 0.026
34 15 16 37 0.026
35 15 16 7 179.974
35 15 16 36 0.026
35 15 16 37 0.026
7 17 19 1 0.026
7 17 19 12 179.974
22 17 19 1 179.974
22 17 19 12 0.026
7 17 22 2 0.026
7 17 22 24 179.974
19 17 22 2 179.974
19 17 22 24 0.026
6 18 21 23 0.026
6 18 21 25 179.974
38 18 21 23 179.974
38 18 21 25 0.026
12 20 23 3 179.974
12 20 23 21 0.026
24 20 23 3 0.026
24 20 23 21 179.974
12 20 24 22 0.026
12 20 24 39 179.974
23 20 24 22 179.974
23 20 24 39 0.026
18 21 23 3 179.974
18 21 23 20 0.026
25 21 23 3 0.026
25 21 23 20 179.974
18 21 25 4 0.026
18 21 25 5 179.974
23 21 25 4 179.974
23 21 25 5 0.026
2 22 24 20 179.974
2 22 24 39 0.026
17 22 24 20 0.026
17 22 24 39 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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