Molecule Type | heteromolecule |
Residue Name (RNME) | S0H6 |
Formula | C23H36O5 |
IUPAC InChI Key | OPYIJBCSSUHECU-QQPZZRCZSA-N |
IUPAC InChI | InChI=1S/C23H36O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,17-21H,8-13H2,1-6H3/b16-7+/t17-,18+,19+,20-,21+,23+/m1/s1 |
IUPAC Name | [(1R,3S,3aR,6R,7E,7aR)-3-acetyloxy-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-1-yl] acetate |
Common Name | (1S,3R,3aR,4E,5R,7aR)-4-Ethylidene-5-(1,3,3-trimethylcyclohexyl)octahydro-2-benzofuran-1,3-diyldiacetate |
Canonical SMILES (Daylight) | C/C=C\1/[C@@H]2[C@@H](OC(=O)C)O[C@H]([C@@H]2CC[C@@H]1[C@@]1(C)CCCC(C1)(C)C)OC(=O)C |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335244 |
ChemSpider ID | 10471145 |
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 | 0:09:54 (hh:mm:ss) |
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