| Molecule Type | heteromolecule |
| Residue Name (RNME) | U8L1 |
| Formula | C16H12N2O4 |
| IUPAC InChI Key | RBHJROQKKREBGS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H12N2O4/c1-10-8-12(18(20)21)6-7-13(10)17-16(19)15-9-11-4-2-3-5-14(11)22-15/h2-9H,1H3,(H,17,19) |
| IUPAC Name | N-(2-methyl-4-nitrophenyl)-1-benzofuran-2-carboxamide |
| Common Name | N-(2-Methyl-4-nitrophenyl)-1-benzofuran-2-carboxamide |
| Canonical SMILES (Daylight) | O=N(=O)c1ccc(NC(=O)c2cc3ccccc3o2)c(c1)C |
| Number of atoms | 34 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 279584 |
| ChemSpider ID | 2139444 |
| ChEMBL ID | 1334799 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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