| Molecule Type | heteromolecule |
| Residue Name (RNME) | GB2F |
| Formula | C10H6NO4 |
| IUPAC InChI Key | WQINSVOOIJDOLJ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13) |
| IUPAC Name | 2-(1,3-dioxoisoindol-2-yl)acetic acid |
| Common Name | N-Phthaloylglycine |
| Canonical SMILES (Daylight) | OC(=O)CN1C(=O)c2c(C1=O)cccc2 |
| Number of atoms | 21 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 81293 |
| ChemSpider ID | 19600 |
| ChEMBL ID | 2429920 |
| 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 | 6:02:51 (hh:mm:ss) |
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