Molecule Type | heteromolecule |
Residue Name (RNME) | Z1L6 |
Formula | C17H13N3O2 |
IUPAC InChI Key | WKHRVPOYSLPHDF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H13N3O2/c1-22-17(21)16-18-14(12-8-4-2-5-9-12)15(19-20-16)13-10-6-3-7-11-13/h2-11H,1H3 |
IUPAC Name | methyl 5,6-di(phenyl)-1,2,4-triazine-3-carboxylate |
Common Name | Methyl5,6-diphenyl-1,2,4-triazine-3-carboxylate |
Canonical SMILES (Daylight) | COC(=O)[C]1=NN=C(C(=[N]=1)c1ccccc1)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327270 |
ChemSpider ID | 4912146 |
ChEMBL ID | 1522357 |
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, 17:18:17 (hh:mm:ss) |
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