| Molecule Type | heteromolecule |
| Residue Name (RNME) | MOML |
| Formula | C21H15N3O3 |
| IUPAC InChI Key | BCXKIFJJJGSVDX-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C21H15N3O3/c25-20(15-10-4-5-11-16(15)21(26)27)23-19-18(14-8-2-1-3-9-14)22-17-12-6-7-13-24(17)19/h1-13H,(H,23,25)(H,26,27) |
| IUPAC Name | 2-[(2-phenylimidazo[3,2-a]pyridin-3-yl)carbamoyl]benzoic acid |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(c1ccccc1C(=O)O)NC1=[C](=[N]=c2n1cccc2)c1ccccc1 |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1612214 |
| ChEMBL ID | 1717559 |
| 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 | 4:32:06 (hh:mm:ss) |
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