LigandBoxID:D07906

NAME:Ergotamine
SMILES: O=C(C2CN(C7Cc6cnc5cccc(c65)C7=C2)C)NC3(OC8(C4CCCN4C(C(N8C3=O)Cc1ccccc1)=O)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07906

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C33H36N5O5 582.681 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 7 -3.7348 -11.3030
LOGS LOGP    
-6.3449 4.4287    

Links to the same SMILES compounds

LIGANDBOX C07544 D00679 PDB_ERM
CHEMBL CHEMBL1200489 CHEMBL1315610 CHEMBL1402957 CHEMBL1697716 CHEMBL1743258
CHEMBL1982133 CHEMBL442
ZINC ZINC43649085 ZINC43649085 ZINC52955754
PUBCHEM 115248 11722266 11954223 11954224 11981191
11988032 11988049 12082316 12308974 12308976 134630
16051995 16212972 16678073 16759307 20112102 202226
202227 21153483 21449260 24832058 24847790 3057691
32350 3246349 3251 441287 44144838 46173202
46173203 46781489 52192740 52192741 5317176 53316402
53317466 53384524 5351539 54586579 56841786 57413919
5746353 57495505 59793476 60148456 638253 6440414
6537504 6713570 8223 9787


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