Molecule Type | heteromolecule |
Residue Name (RNME) | 3SSD |
Formula | C17H13NO3 |
IUPAC InChI Key | JRUWEFVSUSZZHI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H13NO3/c1-18(13-8-3-2-4-9-13)16(19)14-11-12-7-5-6-10-15(12)21-17(14)20/h2-11H,1H3 |
IUPAC Name | N-methyl-2-oxo-N-phenylchromene-3-carboxamide |
Common Name | N-Methyl-2-oxo-N-phenyl-2H-chromene-3-carboxamide |
Canonical SMILES (Daylight) | CN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275494 |
ChemSpider ID | 10982090 |
ChEMBL ID | 448696 |
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, 8:06:15 (hh:mm:ss) |
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