Molecule Type | heteromolecule |
Residue Name (RNME) | C17U |
Formula | C15H14N2O2 |
IUPAC InChI Key | ZSQKXQFAKRHLTP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14N2O2/c18-14(17-13-9-5-2-6-10-13)11-16-15(19)12-7-3-1-4-8-12/h1-10H,11H2,(H,16,19)(H,17,18) |
IUPAC Name | N-[2-oxo-2-(phenylamino)ethyl]benzamide |
Common Name | N-(2-Anilino-2-oxoethyl)benzamide |
Canonical SMILES (Daylight) | O=C(Nc1ccccc1)CNC(=O)c1ccccc1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 256661 |
ChemSpider ID | 237092 |
ChEMBL ID | 2299181 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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