| Molecule Type | heteromolecule |
| Residue Name (RNME) | FYJ6 |
| Formula | C6H5O3 |
| IUPAC InChI Key | OVOCLWJUABOAPL-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8) |
| IUPAC Name | 5-methylfuran-2-carboxylic acid |
| Common Name | 5-Methyl-2-furoicacid |
| Canonical SMILES (Daylight) | Cc1ccc(o1)C(=O)O |
| Number of atoms | 14 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 99462 |
| ChemSpider ID | 67283 |
| ChEMBL ID | 3183624 |
| 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 | 9:35:51 (hh:mm:ss) |
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