| Molecule Type | heteromolecule |
| Residue Name (RNME) | MCYB |
| Formula | C15H9NO4 |
| IUPAC InChI Key | HBXCMGPWVGKNRS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H9NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-8H,(H,19,20) |
| IUPAC Name | 4-(1,3-dioxoisoindol-2-yl)benzoic acid |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2 |
| Number of atoms | 29 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1640305 |
| 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 | 4:34:07 (hh:mm:ss) |
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