Molecule Type | heteromolecule |
Residue Name (RNME) | PYA1 |
Formula | C30H38O11 |
IUPAC InChI Key | RRPQWAJMHSSBJD-UKYOQVRCSA-N |
IUPAC InChI | InChI=1S/C30H38O11/c1-12-17-20-19(13(2)24(34)37-20)39-30-21(17)26(5,22(12)32)7-8-27(41-30)11-28-15(9-14(36-6)18(27)23(30)33)25(3,4)40-29(28,35)10-16(31)38-28/h12-15,17-21,35H,7-11H2,1-6H3/t12-,13-,14+,15-,17+,18+,19+,20+,21-,26-,27-,28+,29+,30-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H]1C[C@H]2C(C)(C)O[C@]3([C@]2(C[C@]24[C@H]1C(=O)[C@]1(O4)O[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]4[C@H]1[C@@](CC2)(C)C(=O)[C@H]4C)OC(=O)C3)O |
Number of atoms | 79 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1640300 |
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 | 0:04:58 (hh:mm:ss) |
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