| Molecule Type | heteromolecule |
| Residue Name (RNME) | 5OTL |
| Formula | C17H12BrO4 |
| IUPAC InChI Key | NXYCLZDDICDAQU-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H13BrO4/c1-10-16(17(19)20)14-8-13(6-7-15(14)22-10)21-9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,20) |
| IUPAC Name | 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid |
| Common Name | 5-[(4-Bromobenzyl)oxy]-2-methyl-1-benzofuran-3-carboxylicacid |
| Canonical SMILES (Daylight) | Brc1ccc(cc1)COc1ccc2c(c1)c(C(=O)O)c(o2)C |
| Number of atoms | 34 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 322161 |
| ChemSpider ID | 856475 |
| ChEMBL ID | 1370459 |
| 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 | 21 days, 14:09:01 (hh:mm:ss) |
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