Molecule Type | heteromolecule |
Residue Name (RNME) | QFOF |
Formula | C15H14N2O2 |
IUPAC InChI Key | XDFAPDWLFLAWLR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15N2O2/c1-11-8-12(10-18-2)14(9-16)15(17-11)19-13-6-4-3-5-7-13/h3-8,14H,10H2,1-2H3 |
IUPAC Name | |
Common Name | 4-Methoxymethyl-6-methyl-2-phenoxy-nicotinonitrile |
Canonical SMILES (Daylight) | COCC1=CC(=[N]=[C](=C1C#N)Oc1ccccc1)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 250475 |
ChemSpider ID | 618496 |
ChEMBL ID | 1730289 |
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 | 23:24:11 (hh:mm:ss) |
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