|
Clofluperidol |
|
|
|
ID: 6883 CAS:10457-91-7 Supplier:SYNCHEM OHG SMILES:C1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)(c1cc(c(cc1)Cl)C(F)(F)F)O FORMULA: C22H22ClF4NO2
MASS: 443.8622
EXACT MASS: 443.1275195
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
N 2 1.6459 0.0000
C 3 0.8275 1.4213 0.0000
C 4 0.8305 1.4243 1.4333 0.0000
C 5 0.8249 2.4708 1.4351 1.4321 0.0000
C 6 4.3603 2.8601 3.7680 4.2844 5.1470 0.0000
C 7 5.1471 3.5979 4.5808 5.0155 5.9441 0.8250
O 8 4.2803 2.9763 3.5830 4.3626 5.0119 0.8233
C 9 1.4343 0.8248 1.6533 0.8250 2.1862 3.5966
C 10 1.4238 0.8212 0.8167 1.6465 2.1793 2.9721
C 11 1.4228 2.9650 1.6500 2.1821 0.8228 5.3967
C 12 1.4280 2.9681 2.1865 1.6501 0.8233 5.7690
C 13 5.4045 3.7803 4.9375 5.1470 6.2233 1.4321
C 14 5.7690 4.2881 5.1390 5.7123 6.5423 1.4280
O 15 0.8288 2.0237 1.6413 0.6341 1.0050 4.8749
C 16 2.4749 4.1208 2.9812 2.9771 1.6500 6.7471
C 17 6.7521 5.1573 6.2201 6.5489 7.5604 2.4791
C 18 2.1783 3.7719 2.4750 2.8591 1.4270 6.2145
C 19 6.5464 5.0231 5.9402 6.4436 7.3310 2.1861
C 20 2.1741 3.7664 2.8559 2.4667 1.4207 6.5345
C 21 6.2275 4.5973 5.7667 5.9482 7.0478 2.1888
F 22 7.5605 5.9542 7.0403 7.3334 8.3721 3.3041
C 23 2.4709 0.8250 2.1730 2.1781 3.2958 2.1856
C 24 2.9681 1.4280 2.4625 2.8522 3.7745 1.4321
C 25 3.7746 2.1821 3.2875 3.5906 4.5876 0.8305
Cl 26 3.2999 4.9458 3.7878 3.7824 2.4750 7.5558
C 27 2.8529 4.3559 2.9732 3.5971 2.1814 6.5822
F 28 2.9690 4.2763 2.8549 3.7810 2.4747 6.2073
F 29 3.5914 5.1429 3.7796 4.2882 2.8561 7.4072
F 30 2.3426 3.7011 2.2849 3.1509 1.8506 5.7881
C 7 O 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
O 8 1.4280 0.0000
C 9 4.2865 3.7813 0.0000
C 10 3.7778 2.8565 1.4291 0.0000
C 11 6.2155 5.1378 2.8571 2.4667 0.0000
C 12 6.5424 5.7082 2.4751 2.8518 1.4292 0.0000
C 13 0.8305 2.1856 4.3616 4.1208 6.5875 6.7463
C 14 0.8233 1.6500 5.0175 4.3630 6.7390 7.1853
O 15 5.6215 4.9025 1.4561 2.0921 1.8236 1.0247
C 16 7.5556 6.5409 3.7834 3.7779 1.4351 1.4300
C 17 1.6541 2.9781 5.7774 5.4107 7.8611 8.1238
C 18 7.0349 5.9331 3.5969 3.2917 0.8250 1.6532
C 19 1.4316 2.4792 5.7181 5.1534 7.5516 7.9533
C 20 7.3191 6.4287 3.2917 3.5835 1.6501 0.8166
C 21 1.4358 2.8637 5.1522 4.9501 7.4167 7.5590
F 22 2.4791 3.7843 6.5503 6.2293 8.6831 8.9223
C 23 2.8601 2.4771 1.4264 1.4243 3.7704 3.7746
C 24 2.1849 1.6538 2.1797 1.6458 4.1125 4.3576
C 25 1.4321 1.4333 2.8544 2.4708 4.9375 5.1448
Cl 26 8.3675 7.3261 4.5956 4.5913 2.1903 2.1831
C 27 7.4072 6.2087 4.2872 3.7718 1.4301 2.4783
F 28 7.0272 5.7518 4.3650 3.5870 1.6519 2.9776
F 29 8.2322 7.0285 5.0190 4.5847 2.1835 2.9780
F 30 6.6126 5.3933 3.7488 3.0507 1.0292 2.4006
C 13 C 14 O 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.4333 0.0000
O 15 5.7743 6.3015 0.0000
C 16 7.8645 8.1186 2.3972 0.0000
C 17 1.4357 1.4316 7.1705 9.1855 0.0000
C 18 7.4125 7.5459 2.3879 0.8346 8.6824 0.0000
C 19 1.6559 0.8292 7.0457 8.9213 0.8233 8.3618
C 20 7.5466 7.9415 1.8396 0.8311 8.9142 1.4374
C 21 0.8292 1.6559 6.5785 8.6907 0.8305 8.2417
F 22 2.1887 2.1860 7.9589 10.0014 0.8250 9.5049
C 23 2.9741 3.5975 2.8016 4.9458 4.3708 4.5840
C 24 2.4750 2.8601 3.4456 5.4038 3.7859 4.9375
C 25 1.6500 2.1856 4.2033 6.2228 2.9801 5.7625
Cl 26 8.6866 8.9175 3.1862 0.8250 10.0015 1.4398
C 27 7.8545 7.8505 3.1730 1.4384 9.0613 0.8251
F 28 7.5425 7.4018 3.4732 2.1926 8.6741 1.4290
F 29 8.6767 8.6721 3.8052 1.6568 9.8863 1.4290
F 30 7.0847 7.0381 2.8451 1.8353 8.2659 1.0044
C 19 C 20 C 21 F 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 8.7205 0.0000
C 21 1.4333 8.3626 0.0000
F 22 1.4279 9.7171 1.4321 0.0000
C 23 4.2917 4.5794 3.7844 5.1573 0.0000
C 24 3.6017 5.1367 3.3042 4.5985 0.8233 0.0000
C 25 2.8637 5.9340 2.4792 3.7859 1.4280 0.8250
Cl 26 9.7246 1.4367 9.5134 10.8188 5.7708 6.2229
C 27 8.6768 2.1931 8.6804 9.8863 5.1412 5.3954
F 28 8.2310 2.8664 8.3577 9.4965 5.0054 5.1357
F 29 9.4989 2.4878 9.5031 10.7113 5.9387 6.2144
F 30 7.8655 2.3947 7.9072 9.0906 4.4540 4.6436
C 25 Cl 26 C 27 F 28 F 29 F 30
------------------------------------------------------------------
C 25 0.0000
Cl 26 7.0433 0.0000
C 27 6.2137 1.6658 0.0000
F 28 5.9317 2.4909 0.8250 0.0000
F 29 7.0342 1.4456 0.8250 1.4290 0.0000
F 30 5.4539 2.3221 0.8250 0.6314 1.6359 0.0000
ATOMIC CHARGES
C 1 0.1479614239
N 2 -0.2724781915
C 3 0.0520167987
C 4 0.0520167987
C 5 0.0051250882
C 6 0.1730853875
C 7 0.0348431897
O 8 -0.2913382313
C 9 0.0749678304
C 10 0.0749678304
C 11 0.0027756707
C 12 -0.0010763160
C 13 0.0051451489
C 14 0.0051451489
O 15 -0.2210965792
C 16 0.0615380539
C 17 0.1401460842
C 18 0.0817303493
C 19 0.0297282899
C 20 0.0110972363
C 21 0.0297282899
F 22 -0.2041718297
C 23 0.0725505595
C 24 0.0254376174
C 25 0.0705836660
Cl 26 -0.0823019570
C 27 0.4193525295
F 28 -0.1658266290
F 29 -0.1658266290
F 30 -0.1658266290
BOND ANGLES
26 16 20 Cl Car Car 120.351
16 20 12 Car Car Car 120.425
16 18 11 Car Car Car 119.702
18 11 5 Car Car Car 120.000
27 18 11 C3 Car Car 120.150
18 11 5 Car Car Car 120.000
17 21 13 Car Car Car 119.776
21 13 7 Car Car Car 119.782
9 2 10 C3 N3 C3 120.511
2 10 3 N3 C3 C3 120.403
11 18 16 Car Car Car 119.702
18 16 20 Car Car Car 119.300
18 16 26 Car Car Cl 120.348
27 18 16 C3 Car Car 120.148
18 16 20 Car Car Car 119.300
18 16 26 Car Car Cl 120.348
13 21 17 Car Car Car 119.776
21 17 19 Car Car Car 120.159
20 16 26 Car Car Cl 120.351
10 2 9 C3 N3 C3 120.511
2 9 4 N3 C3 C3 119.381
11 18 27 Car Car C3 120.150
18 27 28 Car C3 F 119.996
18 27 29 Car C3 F 120.004
18 27 30 Car C3 F 74.996
16 18 27 Car Car C3 120.148
18 27 28 Car C3 F 119.996
18 27 29 Car C3 F 120.004
18 27 30 Car C3 F 74.996
29 27 28 F C3 F 120.000
30 27 28 F C3 F 45.000
28 27 29 F C3 F 120.000
30 27 29 F C3 F 165.000
28 27 30 F C3 F 45.000
29 27 30 F C3 F 165.000
TORSION ANGLES
7 6 25 24 179.974
8 6 25 24 0.026
13 7 6 25 0.026
13 7 6 8 179.974
14 7 6 25 179.974
14 7 6 8 0.026
2 9 4 1 0.026
2 10 3 1 0.026
18 11 5 12 0.026
18 11 5 1 179.974
20 12 5 11 0.026
20 12 5 1 179.974
21 13 7 6 179.974
21 13 7 14 0.026
19 14 7 6 179.974
19 14 7 13 0.026
18 16 20 12 0.026
26 16 20 12 179.974
22 17 19 14 179.974
21 17 19 14 0.026
16 18 11 5 0.026
27 18 11 5 179.974
17 19 14 7 0.026
16 20 12 5 0.026
17 21 13 7 0.026
24 23 2 10 0.026
24 23 2 9 179.974
25 24 23 2 179.974
6 25 24 23 179.974
23 2 10 3 179.974
9 2 10 3 0.026
11 18 16 20 0.026
11 18 16 26 179.974
27 18 16 20 179.974
27 18 16 26 0.026
13 21 17 19 0.026
13 21 17 22 179.974
23 2 9 4 179.974
10 2 9 4 0.026
11 18 27 28 0.026
11 18 27 29 179.974
11 18 27 30 0.026
16 18 27 28 179.974
16 18 27 29 0.026
16 18 27 30 179.974
10 3 1 15 0.026
10 3 1 4 0.026
10 3 1 5 179.974
9 4 1 15 179.974
9 4 1 3 0.026
9 4 1 5 179.974
11 5 1 15 179.974
11 5 1 3 0.026
11 5 1 4 179.974
12 5 1 15 0.026
12 5 1 3 179.974
12 5 1 4 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
N 2 is chiral: counterclockwise
C 27 is chiral: counterclockwise
|