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Y-27632 dihydrochloride |
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ID: 6853 CAS:146986-50-7 Supplier:SYNCHEM OHG SMILES:n1ccc(cc1)NC(=O)[C@H]1CC[C@@H](CC1)[C@H](N)C.Cl.Cl.O FORMULA: C14H25Cl2N3O2
MASS: 338.2732
EXACT MASS: 337.1323824
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8274 0.0000
C 3 1.4309 0.8255 0.0000
C 4 1.6520 1.4313 0.8272 0.0000
C 5 1.4272 1.6525 1.4341 0.8305 0.0000
C 6 0.8228 1.4305 1.6530 1.4327 0.8241 0.0000
N 7 2.4769 2.1854 1.4316 0.8250 1.4345 2.1864
C 8 3.7818 3.5986 2.8605 2.1827 2.4791 3.3032
O 9 2.8577 2.9763 2.4771 1.6499 1.4305 2.1852
C 10 2.9713 2.8568 2.1827 1.4255 1.6493 2.4734
C 11 4.1235 3.7791 2.9726 2.4716 2.9775 3.7818
C 12 4.9497 4.5927 3.7794 3.2978 3.7849 4.5961
C 13 5.4158 5.1581 4.3709 3.7846 4.1346 4.9587
C 14 5.1582 5.0256 4.2941 3.6010 3.7893 4.6018
C 15 4.3659 4.2899 3.6000 2.8586 2.9769 3.7825
C 16 6.2342 5.9544 5.1568 4.5970 4.9597 5.7838
N 17 6.6034 6.2313 5.4120 4.9514 5.4178 6.2351
C 18 6.7603 6.5552 5.7812 5.1573 5.4210 6.2394
H 19 5.7736 5.4079 4.5909 4.1216 4.5965 5.4114
H 20 2.9571 2.1434 2.0504 2.8216 3.4811 3.5339
Cl 21 2.9435 2.1251 1.7166 2.3498 3.1118 3.3517
H 22 4.3694 3.6742 2.9384 3.0583 3.8703 4.4521
Cl 23 4.8314 4.2134 3.4217 3.3533 4.1079 4.7851
O 24 5.7847 5.8424 5.2166 4.4293 4.3575 5.0910
N 7 C 8 O 9 C 10 C 11 C 12
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N 7 0.0000
C 8 1.4289 0.0000
O 9 1.4289 1.4290 0.0000
C 10 0.8239 0.8298 0.8212 0.0000
C 11 1.6466 0.8279 2.1837 1.4337 0.0000
C 12 2.4728 1.4314 2.8604 2.1887 0.8262 0.0000
C 13 2.9782 1.6555 2.9816 2.4853 1.4357 0.8303
C 14 2.8625 1.4336 2.4806 2.1920 1.6588 1.4374
C 15 2.1844 0.8282 1.6481 1.4331 1.4390 1.6616
C 16 3.7838 2.4805 3.7883 3.3104 2.1890 1.4341
N 17 4.1265 2.9794 4.3715 3.7898 2.4799 1.6537
C 18 4.3698 2.9804 4.1345 3.7917 2.8646 2.1881
H 19 3.2966 2.1832 3.5974 2.9790 1.6500 0.8238
H 20 3.1022 4.3728 4.4213 3.9256 4.1210 4.7658
Cl 21 2.4503 3.6255 3.8409 3.2586 3.3184 3.9451
H 22 2.5577 2.9225 3.8591 3.0544 2.2307 2.4960
Cl 23 2.6932 2.6258 3.7985 2.9780 1.8267 1.8472
O 24 3.8390 2.5246 2.9270 3.0375 3.0162 2.8835
C 13 C 14 C 15 C 16 N 17 C 18
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C 13 0.0000
C 14 0.8308 0.0000
C 15 1.4413 0.8325 0.0000
C 16 0.8251 1.4346 2.1952 0.0000
N 17 1.4290 2.1887 2.8703 0.8250 0.0000
C 18 1.4289 1.6539 2.4864 0.8250 1.4290 0.0000
H 19 0.8239 1.6547 2.1920 0.8287 0.8298 1.6537
H 20 5.5328 5.7222 5.1947 6.1949 6.1881 6.9473
Cl 21 4.7193 4.9397 4.4530 5.3723 5.3650 6.1293
H 22 3.3258 3.8256 3.6587 3.7890 3.5843 4.6047
Cl 23 2.6557 3.2594 3.2498 3.0286 2.7693 3.8519
O 24 2.1941 1.4467 1.6968 2.4675 3.2923 2.1572
H 19 H 20 Cl 21 H 22 Cl 23 O 24
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H 19 0.0000
H 20 5.4584 0.0000
Cl 21 4.6334 0.8250 0.0000
H 22 2.9741 2.7670 2.0014 0.0000
Cl 23 2.2025 3.5592 2.7670 0.8250 0.0000
O 24 2.9809 6.8880 6.1498 5.2338 4.7009 0.0000
ATOMIC CHARGES
N 1 -0.2422305338
C 2 0.1002224106
C 3 0.0372674886
C 4 0.0764613821
C 5 0.0372674886
C 6 0.1002224106
N 7 -0.1791198748
C 8 0.0785341821
O 9 -0.2729988878
C 10 0.2450768231
C 11 0.0088718918
C 12 -0.0020583255
C 13 -0.0026521439
C 14 -0.0020583255
C 15 0.0088718918
C 16 0.0881613332
N 17 -0.1332351498
C 18 0.0201759651
H 19 0.0332199733
H 20 0.1453996612
Cl 21 -0.1453996612
H 22 0.1453996612
Cl 23 -0.1453996612
O 24 0.0000000000
BOND ANGLES
15 8 11 C3 C3 C3 120.665
8 11 12 C3 C3 C3 119.855
10 8 11 C2 C3 C3 119.725
8 11 12 C3 C3 C3 119.855
7 4 5 Nam Car Car 120.112
4 5 6 Car Car Car 119.963
11 8 15 C3 C3 C3 120.665
10 8 15 C2 C3 C3 119.611
16 13 14 C3 C3 C3 120.087
13 14 15 C3 C3 C3 120.116
19 13 14 HC C3 C3 179.575
13 14 15 C3 C3 C3 120.116
14 13 16 C3 C3 C3 120.087
13 16 17 C3 C3 N3 120.002
13 16 18 C3 C3 C3 119.993
19 13 16 HC C3 C3 60.339
13 16 17 C3 C3 N3 120.002
13 16 18 C3 C3 C3 119.993
18 16 17 C3 C3 N3 120.005
5 4 7 Car Car Nam 120.112
4 7 10 Car Nam C2 119.651
17 16 18 N3 C3 C3 120.005
14 13 19 C3 C3 HC 179.575
16 13 19 C3 C3 HC 60.339
11 8 10 C3 C3 C2 119.725
8 10 9 C3 C2 O2 119.876
15 8 10 C3 C3 C2 119.611
8 10 9 C3 C2 O2 119.876
TORSION ANGLES
15 8 11 12 0.026
10 8 11 12 179.974
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
7 4 5 6 179.974
4 5 6 1 0.026
11 8 15 14 0.026
10 8 15 14 179.974
8 11 12 13 0.026
11 12 13 14 0.026
11 12 13 16 179.974
11 12 13 19 179.974
12 13 14 15 0.026
16 13 14 15 179.974
19 13 14 15 0.026
13 14 15 8 0.026
5 6 1 2 0.026
12 13 16 17 0.026
12 13 16 18 179.974
14 13 16 17 179.974
14 13 16 18 0.026
19 13 16 17 0.026
19 13 16 18 179.974
6 1 2 3 0.026
3 4 7 10 179.974
5 4 7 10 0.026
4 7 10 9 0.026
4 7 10 8 179.974
1 2 3 4 0.026
11 8 10 7 0.026
11 8 10 9 179.974
15 8 10 7 179.974
15 8 10 9 0.026
CHIRAL ATOMS
C 8 is chiral: clockwise
C 13 is chiral: clockwise
C 16 is chiral: counterclockwise
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