Molecule Type | heteromolecule |
Residue Name (RNME) | J7NL |
Formula | C16H11NO5 |
IUPAC InChI Key | XZCMALXRWGOMGO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13NO5/c1-17-9-11(14(18)10-5-3-2-4-6-10)7-12(17)8-13(15(19)20)16(21)22/h2-9H,1H3,(H,19,20)(H,21,22) |
IUPAC Name | |
Common Name | [(4-Benzoyl-1-methyl-1H-pyrrol-2-yl)methylene]malonicacid |
Canonical SMILES (Daylight) | O=C(O)C(=Cc1cc(cn1C)C(=O)c1ccccc1)C(=O)O |
Number of atoms | 33 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 303804 |
ChemSpider ID | 9567289 |
ChEMBL ID | 13026 |
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 | 8 days, 21:50:10 (hh:mm:ss) |
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