| Molecule Type | heteromolecule |
| Residue Name (RNME) | XA1F |
| Formula | C13H9Cl2NO4 |
| IUPAC InChI Key | USXHBXQRQUWBNV-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H9Cl2NO4/c14-10-4-8(9(13(18)19)5-11(10)15)12(17)16-6-7-2-1-3-20-7/h1-5H,6H2,(H,16,17)(H,18,19) |
| IUPAC Name | 4,5-dichloro-2-(furan-2-ylmethylcarbamoyl)benzoic acid |
| Common Name | 4,5-Dichloro-2-[(2-furylmethyl)carbamoyl]benzoicacid |
| Canonical SMILES (Daylight) | O=C(c1cc(Cl)c(cc1C(=O)O)Cl)NCc1ccco1 |
| Number of atoms | 29 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 148167 |
| ChemSpider ID | 653690 |
| ChEMBL ID | 1460325 |
| 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 | 3 days, 3:48:50 (hh:mm:ss) |
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