Molecule Type | heteromolecule |
Residue Name (RNME) | ZG63 |
Formula | C23H38O |
IUPAC InChI Key | HYHNPUDYNQKSFL-YDDBCJSBSA-N |
IUPAC InChI | InChI=1S/C23H38O/c1-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h6,15,17-21,24H,5,7-14H2,1-4H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1 |
IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
Common Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-2-Butanyl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
Canonical SMILES (Daylight) | CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 241648 |
ChemSpider ID | 9199211 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:02:02 (hh:mm:ss) |
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