| Molecule Type | heteromolecule |
| Residue Name (RNME) | 7LSY |
| Formula | C9H7O4 |
| IUPAC InChI Key | JXIPYOZBOMUUCA-DAFODLJHSA-N |
| IUPAC InChI | InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-1+ |
| IUPAC Name | (E)-3-(2,5-dihydroxyphenyl)prop-2-enoic acid |
| Common Name | 2,5-Dihydroxycinnamicacid |
| Canonical SMILES (Daylight) | OC(=O)/C=C/c1cc(O)ccc1O |
| Number of atoms | 20 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 84509 |
| ChemSpider ID | 4946686 |
| ChEMBL ID | 450484 |
| 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 | 6:24:25 (hh:mm:ss) |
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