Molecule Type | heteromolecule |
Residue Name (RNME) | UC6F |
Formula | C17H13NO4 |
IUPAC InChI Key | RVVRWHZJBHWUCT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H13NO4/c1-22-17(21)12-8-6-11(7-9-12)10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3 |
IUPAC Name | methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate |
Common Name | Methyl4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoate |
Canonical SMILES (Daylight) | COC(=O)c1ccc(cc1)CN1C(=O)c2ccccc2C1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323795 |
ChemSpider ID | 688899 |
ChEMBL ID | 1418778 |
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 | 1 day, 20:59:22 (hh:mm:ss) |
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