| Molecule Type | heteromolecule |
| Residue Name (RNME) | ZBJY |
| Formula | C14H14NO5 |
| IUPAC InChI Key | APEFXJUOGYEBEW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H15NO5/c1-8-11(9(2)20-15-8)7-19-12-5-4-10(14(16)17)6-13(12)18-3/h4-6H,7H2,1-3H3,(H,16,17) |
| IUPAC Name | 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoic acid |
| Common Name | 4-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-3-methoxy-benzoicacid |
| Canonical SMILES (Daylight) | COc1cc(ccc1OCc1c(C)noc1C)C(=O)O |
| Number of atoms | 34 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 323619 |
| ChemSpider ID | 1816039 |
| ChEMBL ID | 1414157 |
| 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 | 18 days, 7:52:10 (hh:mm:ss) |
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