Molecule Type | heteromolecule |
Residue Name (RNME) | CEE9 |
Formula | C17H14ClN3 |
IUPAC InChI Key | OMSYPKFZVSPUSL-RVDMUPIBSA-N |
IUPAC InChI | InChI=1S/C17H15ClN3/c1-12-7-9-14(10-8-12)19-17-20-15(16(18)21-17)11-13-5-3-2-4-6-13/h2-11,19-20H,1H3/b15-11+ |
IUPAC Name | |
Common Name | (4E)-4-Benzylidene-5-chloro-N-(4-methylphenyl)-4H-imidazol-2-amine |
Canonical SMILES (Daylight) | ClC1=[N]=C(N/C/1=C/c1ccccc1)Nc1ccc(C)cc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335618 |
ChemSpider ID | 20136440 |
ChEMBL ID | 1978513 |
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, 20:40:31 (hh:mm:ss) |
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