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Desmethyl sildenafil |
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ID: B187331 CAS:139755-82-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(n(nc2CCC)C)c(=O)[nH]c(n1)c1cc(S(=O)(=O)N2CCNCC2)ccc1OCC FORMULA: C21H28N6O4S
MASS: 460.5498
EXACT MASS: 460.1892744
INTERATOMIC DISTANCES
C 1 C 2 S 3 N 4 C 5 N 6
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C 1 0.0000
C 2 0.8263 0.0000
S 3 4.2833 4.3171 0.0000
N 4 0.8233 1.4057 3.5945 0.0000
C 5 1.4250 1.6071 2.8583 0.8233 0.0000
N 6 1.3384 0.8271 5.1331 2.1048 2.4265 0.0000
C 7 1.4280 0.7840 3.7792 1.6500 1.4280 1.4419
N 8 1.6538 1.3875 2.9670 1.4321 0.8250 2.1790
N 9 1.3310 1.3331 5.5457 2.1480 2.7094 0.8271
C 10 0.8197 1.3333 5.0794 1.5174 2.2269 1.3392
C 11 2.1769 2.4304 2.1851 1.4250 0.8233 3.2493
N 12 5.0170 5.1064 0.8269 4.2875 3.5987 5.9279
C 13 3.5955 3.7387 0.8275 2.8583 2.1867 4.5655
C 14 2.8583 2.9310 1.4250 2.1851 1.4333 3.7558
O 15 4.9061 4.8308 0.8309 4.2769 3.4955 5.6216
O 16 3.7464 3.6619 0.8279 3.1504 2.3496 4.4575
C 17 2.4741 2.9434 2.4812 1.6508 1.4352 3.7168
O 18 2.1848 1.4096 4.1165 2.4750 2.1794 1.7231
N 19 6.5512 6.7122 2.4807 5.7800 5.1589 7.5381
C 20 3.7819 4.0883 1.4352 2.9773 2.4812 4.9066
C 21 3.3045 3.7519 2.1865 2.4812 2.1919 4.5373
C 22 5.7208 5.7347 1.4375 5.0253 4.2958 6.5432
C 23 5.1458 5.3609 1.4243 4.3612 3.7778 6.1878
C 24 2.1412 1.4754 5.5644 2.8612 3.0475 0.8277
C 25 1.5185 2.1506 5.5649 1.9840 2.7872 2.1053
O 26 2.1865 2.8406 3.3045 1.4352 1.6583 3.5170
C 27 6.4462 6.5055 2.1884 5.7208 5.0249 7.3207
C 28 5.9540 6.1912 2.1884 5.1589 4.6018 7.0178
C 29 1.4280 2.1676 3.7792 0.8250 1.4280 2.7655
C 30 2.2301 2.7144 6.3799 2.7892 3.5759 2.4297
C 31 1.6500 2.4754 4.5901 1.4280 2.1802 2.8681
C 32 2.9365 3.4972 6.9174 3.3798 4.1953 3.2502
C 7 N 8 N 9 C 10 C 11 N 12
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C 7 0.0000
N 8 0.8305 0.0000
N 9 2.0962 2.6973 0.0000
C 10 2.0893 2.4550 0.8252 0.0000
C 11 2.1802 1.4238 3.4949 2.9360 0.0000
N 12 4.5940 3.7753 6.3051 5.7952 2.8625 0.0000
C 13 3.3045 2.4741 4.8959 4.3675 1.4333 1.4292
C 14 2.4771 1.6466 4.1279 3.6562 0.8305 2.1811
O 15 4.2088 3.4457 6.1135 5.7187 2.9105 1.0083
O 16 3.0574 2.2791 4.9429 4.5624 1.8551 1.6401
C 17 2.8631 2.1873 3.7940 3.1061 0.8333 2.9813
O 18 0.8250 1.4280 2.5216 2.7319 2.8518 4.9434
N 19 6.2332 5.4087 7.8646 7.2973 4.3743 1.6538
C 20 3.7864 2.9761 5.1123 4.4832 1.6579 1.6544
C 21 3.6042 2.8631 4.6237 3.9259 1.4393 2.4777
C 22 5.1589 4.3662 6.9790 6.5160 3.6070 0.8305
C 23 4.9448 4.1144 6.4683 5.8768 2.9738 0.8208
C 24 1.7875 2.6136 1.4775 2.1425 3.8626 6.3811
C 25 2.8897 3.1653 1.4047 0.8233 3.3808 6.2253
O 26 2.9822 2.4833 3.4176 2.6465 1.4352 3.7858
C 27 5.9528 5.1499 7.7261 7.2277 4.2958 1.4333
C 28 5.7811 4.9506 7.2808 6.6693 3.7910 1.4321
C 29 2.4750 2.1848 2.6011 1.8202 1.6466 4.3662
C 30 3.4919 3.8796 1.6099 1.4280 4.1981 7.0479
C 31 2.9741 2.8601 2.4648 1.6411 2.4699 5.1509
C 32 4.2648 4.5877 2.4311 2.1770 4.7362 7.5377
C 13 C 14 O 15 O 16 C 17 O 18
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C 13 0.0000
C 14 0.8275 0.0000
O 15 1.6452 2.0965 0.0000
O 16 1.0165 1.0265 1.1708 0.0000
C 17 1.6538 1.4393 3.2912 2.4088 0.0000
O 18 3.7801 2.9703 4.4043 3.3243 3.5989 0.0000
N 19 2.9767 3.7831 2.4025 3.2866 4.2958 6.5972
C 20 0.8250 1.4352 2.2474 1.8378 1.4333 4.3666
C 21 1.4280 1.6583 3.0156 2.3983 0.8305 4.2911
C 22 2.1908 2.8625 1.0333 2.1045 3.7937 5.4087
C 23 1.6404 2.4678 1.8251 2.2348 2.8583 5.3980
C 24 5.0821 4.2560 5.9603 4.8265 4.4170 1.6640
C 25 4.8015 4.1665 6.2605 5.1321 3.3571 3.5540
O 26 2.4771 2.1919 4.1130 3.1968 0.8233 3.7869
C 27 2.8625 3.5982 1.8528 2.9090 4.3767 6.2239
C 28 2.4766 3.3040 2.3935 3.0150 3.6060 6.2276
C 29 2.9727 2.4771 4.5412 3.5008 1.4250 3.3000
C 30 5.6227 4.9743 7.0638 5.9255 4.1790 4.0605
C 31 3.7764 3.3004 5.3601 4.3239 2.1754 3.7818
C 32 6.1303 5.5432 7.6395 6.5284 4.5917 4.8647
N 19 C 20 C 21 C 22 C 23 C 24
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N 19 0.0000
C 20 2.8625 0.0000
C 21 3.5997 0.8233 0.0000
C 22 1.4280 2.4849 3.3082 0.0000
C 23 1.4375 1.4251 2.1793 1.4306 0.0000
C 24 8.0206 5.5117 5.2200 6.9310 6.7215 0.0000
C 25 7.6439 4.7858 4.1282 6.9865 6.2077 2.8625
O 26 5.0259 2.1851 1.4333 4.6048 3.5960 4.2920
C 27 0.8292 2.9825 3.7872 0.8212 1.6574 7.7313
C 28 0.8233 2.1877 2.8625 1.6500 0.8362 7.5574
C 29 5.7208 2.8583 2.1867 5.1589 4.2833 3.5671
C 30 8.4683 5.6092 4.9422 7.8050 7.0318 3.0519
C 31 6.4465 3.5936 2.8583 5.9540 5.0131 3.6959
C 32 8.8798 6.0211 5.2958 8.3210 7.4443 3.8654
C 25 O 26 C 27 C 28 C 29 C 30
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C 25 0.0000
O 26 2.7295 0.0000
C 27 7.6550 5.1619 0.0000
C 28 6.9628 4.2958 1.4316 0.0000
C 29 1.9420 0.8275 5.7806 5.0253 0.0000
C 30 0.8250 3.5312 8.4783 7.7838 2.7595 0.0000
C 31 1.4056 1.4250 6.5520 5.7208 0.8233 2.1548
C 32 1.4243 3.8626 8.9556 8.1583 3.1753 0.8212
C 31 C 32
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C 31 0.0000
C 32 2.4375 0.0000
ATOMIC CHARGES
C 1 0.1200452090
C 2 0.1543495249
S 3 0.0633751123
N 4 -0.2234645674
C 5 0.1685357795
N 6 -0.2429050109
C 7 0.2994044084
N 8 -0.1873436405
N 9 -0.1719186137
C 10 0.0977548132
C 11 0.0711419625
N 12 -0.1525788474
C 13 0.1224953463
C 14 0.0259923409
O 15 -0.1527717741
O 16 -0.1527717741
C 17 0.1414959555
O 18 -0.2634420544
N 19 -0.2149972799
C 20 0.0230223297
C 21 0.0383691259
C 22 0.1146059542
C 23 0.1146059542
C 24 0.1539373488
C 25 0.0492109337
O 26 -0.4753600292
C 27 0.1078508953
C 28 0.1078508953
C 29 0.2055273071
C 30 0.0064078416
C 31 0.0511645761
C 32 0.0004099772
BOND ANGLES
9 6 2 Nar Nar Car 107.397
6 2 1 Nar Car Car 108.089
7 8 5 Car Nar Car 119.205
8 5 4 Nar Car Nar 120.645
27 19 28 C3 N3 C3 120.069
19 28 23 N3 C3 C3 120.043
13 20 21 Car Car Car 120.069
20 21 17 Car Car Car 120.150
2 6 9 Car Nar Nar 107.397
6 9 10 Nar Nar Car 108.290
5 8 7 Car Nar Car 119.205
8 7 2 Nar Car Car 118.472
21 20 13 Car Car Car 120.069
20 13 14 Car Car Car 120.566
28 19 27 C3 N3 C3 120.069
19 27 22 N3 C3 C3 119.815
TORSION ANGLES
6 2 1 4 179.974
6 2 1 10 0.026
7 2 1 4 0.026
7 2 1 10 179.974
12 3 13 14 179.974
12 3 13 20 0.026
15 3 13 14 0.026
15 3 13 20 179.974
16 3 13 14 0.026
16 3 13 20 179.974
5 4 1 2 0.026
5 4 1 10 179.974
8 5 4 1 0.026
11 5 4 1 179.974
24 6 2 1 179.974
24 6 2 7 0.026
9 6 2 1 0.026
9 6 2 7 179.974
18 7 2 1 179.974
18 7 2 6 0.026
8 7 2 1 0.026
8 7 2 6 179.974
7 8 5 4 0.026
7 8 5 11 179.974
6 9 10 1 0.026
6 9 10 25 179.974
9 10 1 2 0.026
9 10 1 4 179.974
25 10 1 2 179.974
25 10 1 4 0.026
14 11 5 4 179.974
14 11 5 8 0.026
17 11 5 4 0.026
17 11 5 8 179.974
22 12 3 13 179.974
22 12 3 15 0.026
22 12 3 16 0.026
23 12 3 13 0.026
23 12 3 15 179.974
23 12 3 16 179.974
3 13 14 11 179.974
20 13 14 11 0.026
13 14 11 5 179.974
13 14 11 17 0.026
21 17 11 5 179.974
21 17 11 14 0.026
26 17 11 5 0.026
26 17 11 14 179.974
27 19 28 23 0.026
13 20 21 17 0.026
20 21 17 11 0.026
20 21 17 26 179.974
27 22 12 3 179.974
27 22 12 23 0.026
28 23 12 3 179.974
28 23 12 22 0.026
30 25 10 9 0.026
30 25 10 1 179.974
29 26 17 11 0.026
29 26 17 21 179.974
19 27 22 12 0.026
19 28 23 12 0.026
31 29 26 17 179.974
32 30 25 10 179.974
2 6 9 10 0.026
24 6 9 10 179.974
5 8 7 2 0.026
5 8 7 18 179.974
21 20 13 3 179.974
21 20 13 14 0.026
28 19 27 22 0.026
CHIRAL ATOMS
S 3 is chiral: counterclockwise
N 6 is chiral: counterclockwise
N 12 is chiral: counterclockwise
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