Molecule Type | heteromolecule |
Residue Name (RNME) | K514 |
Formula | C17H15NO3 |
IUPAC InChI Key | NJOILPICWPRWIC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H15NO3/c1-11-7-8-13-14(19)9-10-21-16(13)15(11)18-17(20)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,18,20) |
IUPAC Name | N-(7-methyl-4-oxochroman-8-yl)benzamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1ccccc1)Nc1c(C)ccc2c1OCCC2=O |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 354242 |
ChEMBL ID | 108346 |
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, 11:56:09 (hh:mm:ss) |
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