Molecule Type | heteromolecule |
Residue Name (RNME) | FQMI |
Formula | C21H17N5 |
IUPAC InChI Key | UGEJQNWEMGOFBP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-23-21-19(17-11-5-2-6-12-17)25-26-20(24-21)18-13-7-8-14-22-18/h1-14,23H,15H2 |
IUPAC Name | 6-phenyl-N-(phenylmethyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)C1=NN=[C](=[N]=C1NCc1ccccc1)[C]1=CC=CC=[N]=1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713818 |
ChEMBL ID | 600512 |
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 | 5:08:07 (hh:mm:ss) |
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