Molecule Type | heteromolecule |
Residue Name (RNME) | Q294 |
Formula | C15H14O7 |
IUPAC InChI Key | XMOCLSLCDHWDHP-IUODEOHRSA-N |
IUPAC InChI | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 |
IUPAC Name | (2R,3R)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol |
Common Name | (-)-Epigallocatechin |
Canonical SMILES (Daylight) | Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 361802 |
ChemSpider ID | 65231 |
ChEMBL ID | 47386 |
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, 22:56:10 (hh:mm:ss) |
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