| Molecule Type | heteromolecule |
| Residue Name (RNME) | 26NE |
| Formula | C15H11N3O3 |
| IUPAC InChI Key | DVBPAAPRAFSLSQ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H12N3O3/c1-18-14(20)11-5-4-9(7-12(11)15(18)21)13(19)17-10-3-2-6-16-8-10/h2-8,10H,1H3,(H,17,19) |
| IUPAC Name | 2-methyl-1,3-dioxo-N-pyridin-3-ylisoindole-5-carboxamide |
| Common Name | 2-Methyl-1,3-dioxo-N-(3-pyridinyl)-5-isoindolinecarboxamide |
| Canonical SMILES (Daylight) | CN1C(=O)c2c(C1=O)cc(cc2)C(=O)NC1=CC=[CH]=[N]=C1 |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 211193 |
| ChemSpider ID | 843138 |
| ChEMBL ID | 1516607 |
| 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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