Molecule Type | heteromolecule |
Residue Name (RNME) | KSRL |
Formula | C21H17N5 |
IUPAC InChI Key | HZHZUUIYLXEPAL-JXMROGBWSA-N |
IUPAC InChI | InChI=1S/C21H17N5/c1-3-8-17(9-4-1)10-7-15-26-21(19-16-22-13-14-23-19)24-20(25-26)18-11-5-2-6-12-18/h1-14,16H,15H2/b10-7+ |
IUPAC Name | 2-[5-phenyl-2-(3-phenylprop-2-enyl)-1,2,4-triazol-3-yl]pyrazine 2-[5-phenyl-2-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-3-yl]pyrazine |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)/C=C/CN1N=[C](=[N]=C1[C]1=[N]=CC=[N]=[CH]=1)c1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741593 |
ChEMBL ID | 1977330 |
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 | 5:04:05 (hh:mm:ss) |
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