Molecule Type | heteromolecule |
Residue Name (RNME) | YAYI |
Formula | C26H32O4 |
IUPAC InChI Key | AEPJQKVEJDKGIZ-RTBHCFDSSA-N |
IUPAC InChI | InChI=1S/C26H32O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,8-10,12-13,16,18,20-22,28H,5,7,11,14H2,1-4H3/t16-,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 |
IUPAC Name | |
Common Name | (3aR,5aR,6S,6aR,9R,9aS,11aS,11bR,11cS)-9-(3-Furyl)-6-hydroxy-3a,6a,9a,11b-tetramethyl-3a,5a,6,6a,8,9,9a,10,11,11a,11b,11c-dodecahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-1(4H)-one |
Canonical SMILES (Daylight) | O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 26846 |
ChemSpider ID | 24715424 |
ChEMBL ID | 515208 |
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 | 0:07:52 (hh:mm:ss) |
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