|
Buspirone hydrochloride |
|
|
|
ID: B187368 CAS:33386-08-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)CC2(CC1=O)CCCC2)CCCCN1CCN(c2ncccn2)CC1.Cl FORMULA: C21H32ClN5O2
MASS: 421.9641
EXACT MASS: 421.2244530
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.8321 0.0000
C 3 0.8233 1.4375 0.0000
C 4 5.8000 6.2510 6.2527 0.0000
N 5 4.9667 5.4242 5.4256 0.8333 0.0000
C 6 1.6583 1.4388 1.4414 7.4583 6.6250 0.0000
C 7 1.4352 1.6637 0.8333 7.0813 6.2527 0.8341
C 8 1.4384 0.8292 1.6646 7.0760 6.2479 0.8346
N 9 3.3125 3.7932 3.7902 2.4875 1.6542 4.9709
N 10 6.2450 6.6125 6.7684 0.8228 1.4301 7.8936
N 11 6.2547 6.7777 6.6250 0.8305 1.4393 7.9053
O 12 1.4292 2.1910 0.8228 5.9805 5.1751 2.1911
O 13 1.4376 0.8275 2.1916 5.9644 5.1597 2.1960
C 14 4.6115 5.1700 4.9667 1.4393 0.8305 6.2561
C 15 4.6048 4.9583 5.1619 1.4388 0.8254 6.2472
C 16 3.7957 4.3817 4.1375 2.1980 1.4379 5.4342
C 17 3.7917 4.1333 4.3747 2.1939 1.4316 5.4281
C 18 0.8292 1.4364 1.4295 4.9708 4.1375 2.4876
Cl 19 8.7042 9.1393 9.1465 2.9043 3.7376 10.3625
C 20 7.4500 7.8917 7.8947 1.6500 2.4833 9.1083
C 21 2.4875 2.9882 2.9833 3.3125 2.4792 4.1459
C 22 7.0665 7.5775 7.4417 1.4250 2.1848 8.7187
C 23 7.0652 7.4375 7.5769 1.4229 2.1835 8.7157
C 24 2.3014 1.8065 2.2475 8.0378 7.2074 0.8322
C 25 2.1939 2.2010 1.6625 7.9068 7.0772 0.8362
C 26 1.4388 1.6583 2.1896 4.6061 3.7852 2.9914
C 27 2.1939 2.4833 2.8668 3.7933 2.9792 3.7984
C 28 2.9371 2.7821 2.4812 8.7039 7.8723 1.3466
C 29 2.9889 2.6037 2.7507 8.7798 7.9471 1.3451
C 7 C 8 N 9 N 10 N 11 O 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.4458 0.0000
N 9 4.6117 4.6107 0.0000
N 10 7.5851 7.4417 2.9812 0.0000
N 11 7.4583 7.5914 2.9862 1.4375 0.0000
O 12 1.4301 2.4874 3.6104 6.5713 6.2605 0.0000
O 13 2.4911 1.4347 3.6045 6.2340 6.5663 2.8668
C 14 5.8000 5.9725 1.4316 2.1884 1.6583 4.6165
C 15 5.9674 5.7876 1.4321 1.6542 2.1951 5.0346
C 16 4.9708 5.1735 0.8269 2.8679 2.4875 3.7984
C 17 5.1699 4.9626 0.8305 2.4792 2.8709 4.3019
C 18 2.1926 2.1943 2.4833 5.4226 5.4313 1.6529
Cl 19 9.9773 9.9669 5.3918 2.5928 2.6021 8.8330
C 20 8.7249 8.7184 4.1375 1.4352 1.4342 7.5940
C 21 3.7984 3.7989 0.8250 3.7868 3.7925 2.8699
C 22 8.2750 8.3943 3.7844 1.6574 0.8167 7.0726
C 23 8.3968 8.2667 3.7868 0.8250 1.6533 7.3562
C 24 1.6570 0.9801 5.5626 8.4171 8.5338 3.0187
C 25 0.8292 1.6709 5.4328 8.4009 8.2875 2.1874
C 26 2.8740 2.4876 2.1862 4.9542 5.1665 2.4840
C 27 3.6136 3.3126 1.4342 4.1292 4.3801 2.9878
C 28 1.6510 2.0827 6.2222 9.1772 9.1019 3.0141
C 29 1.9975 1.7938 6.2947 9.1890 9.2431 3.4276
O 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
O 13 0.0000
C 14 5.0303 0.0000
C 15 4.5957 1.4333 0.0000
C 16 4.2985 0.8292 1.6574 0.0000
C 17 3.7834 1.6559 0.8250 1.4375 0.0000
C 18 1.6570 3.7941 3.7884 2.9852 2.9822 0.0000
Cl 19 8.8057 4.2172 4.2100 5.0360 5.0259 7.8751
C 20 7.5751 2.9852 2.9852 3.7957 3.7917 6.6208
C 21 2.8685 2.1861 2.1848 1.4301 1.4321 1.6583
C 22 7.3424 2.4750 2.8637 3.3042 3.6017 6.2418
C 23 7.0541 2.8622 2.4792 3.6050 3.3042 6.2413
C 24 2.3659 6.9017 6.7629 6.0918 5.9380 3.1078
C 25 2.9967 6.6292 6.7756 5.8000 5.9715 2.9893
C 26 1.4342 3.6034 3.3000 2.8643 2.4750 0.8311
C 27 2.1862 2.8658 2.4750 2.1911 1.6500 1.4372
C 28 3.5087 7.4441 7.5411 6.6153 6.7288 3.7548
C 29 3.2012 7.5970 7.5368 6.7767 6.7132 3.8154
Cl 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
Cl 19 0.0000
C 20 1.2544 0.0000
C 21 6.2168 4.9625 0.0000
C 22 1.8352 0.8383 4.5972 0.0000
C 23 1.8106 0.8275 4.5992 1.4375 0.0000
C 24 10.9336 9.6832 4.7442 9.3410 9.2420 0.0000
C 25 10.8044 9.5516 4.6159 9.1042 9.2150 1.3528
C 26 7.4858 6.2408 1.4342 5.9553 5.7792 3.4634
C 27 6.6648 5.4220 0.8341 5.1585 4.9542 4.2882
C 28 11.6053 10.3515 5.4006 9.9185 9.9952 1.3514
C 29 11.6821 10.4290 5.4707 10.0553 10.0132 0.8372
C 25 C 26 C 27 C 28 C 29
-------------------------------------------------------
C 25 0.0000
C 26 3.6175 0.0000
C 27 4.3878 0.8250 0.0000
C 28 0.8311 4.3222 5.1175 0.0000
C 29 1.3454 4.2463 5.0679 0.8296 0.0000
ATOMIC CHARGES
N 1 -0.2299271625
C 2 0.2313261379
C 3 0.2313261379
C 4 0.2202789343
N 5 -0.2753445708
C 6 0.0172810291
C 7 0.0861453583
C 8 0.0861453583
N 9 -0.2697865252
N 10 -0.2120831723
N 11 -0.2120831723
O 12 -0.2744654700
O 13 -0.2744654700
C 14 0.1109430795
C 15 0.1109430795
C 16 0.0939087594
C 17 0.0939087594
C 18 0.1009138176
Cl 19 0.0000000000
C 20 0.0414482572
C 21 0.0722517578
C 22 0.1034348822
C 23 0.1034348822
C 24 0.0009574055
C 25 0.0009574055
C 26 0.0234027127
C 27 0.0190975792
C 28 0.0000251046
C 29 0.0000251046
BOND ANGLES
6 8 2 C3 C3 C2 119.703
8 2 1 C3 C2 Nam 119.961
5 14 16 Npl C3 C3 120.072
14 16 9 C3 C3 N3 119.633
20 23 10 Car Car Nar 120.566
23 10 4 Car Nar Car 119.422
29 28 25 C3 C3 C3 108.209
28 25 6 C3 C3 C3 107.734
2 8 6 C2 C3 C3 119.703
8 6 7 C3 C3 C3 120.085
25 28 29 C3 C3 C3 108.209
28 29 24 C3 C3 C3 108.340
16 14 5 C3 C3 Npl 120.072
14 5 15 C3 Npl C3 119.897
10 23 20 Nar Car Car 120.566
23 20 22 Car Car Car 119.303
TORSION ANGLES
8 2 1 3 0.026
8 2 1 18 179.974
13 2 1 3 179.974
13 2 1 18 0.026
7 3 1 2 0.026
7 3 1 18 179.974
12 3 1 2 179.974
12 3 1 18 0.026
10 4 5 15 0.026
10 4 5 14 179.974
11 4 5 15 179.974
11 4 5 14 0.026
4 5 15 17 179.974
14 5 15 17 0.026
24 6 7 3 179.974
25 6 7 3 179.974
8 6 7 3 0.026
6 7 3 1 0.026
6 7 3 12 179.974
6 8 2 1 0.026
6 8 2 13 179.974
16 9 21 27 179.974
17 9 21 27 0.026
23 10 4 5 179.974
23 10 4 11 0.026
22 11 4 5 179.974
22 11 4 10 0.026
5 14 16 9 0.026
5 15 17 9 0.026
14 16 9 21 179.974
14 16 9 17 0.026
15 17 9 21 179.974
15 17 9 16 0.026
26 18 1 2 0.026
26 18 1 3 179.974
23 20 22 11 0.026
9 21 27 26 179.974
20 22 11 4 0.026
20 23 10 4 0.026
29 24 6 7 0.026
29 24 6 25 0.026
29 24 6 8 179.974
28 25 6 7 179.974
28 25 6 24 0.026
28 25 6 8 179.974
27 26 18 1 179.974
21 27 26 18 0.026
29 28 25 6 0.026
28 29 24 6 0.026
2 8 6 7 0.026
2 8 6 24 179.974
2 8 6 25 0.026
25 28 29 24 0.026
16 14 5 4 179.974
16 14 5 15 0.026
10 23 20 22 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
N 9 is chiral: counterclockwise
|