Molecule Type | heteromolecule |
Residue Name (RNME) | O43J |
Formula | C13H18O7 |
IUPAC InChI Key | PUQSUZTXKPLAPR-UJPOAAIJSA-N |
IUPAC InChI | InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 |
IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol |
Common Name | beta-Gastrodin |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)Oc1ccc(CO)cc1 |
Number of atoms | 38 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329079 |
ChemSpider ID | 102977 |
ChEMBL ID | 274739 |
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 | 2 days, 14:18:31 (hh:mm:ss) |
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