Molecule Type | heteromolecule |
Residue Name (RNME) | OL8M |
Formula | C16H14ClN3O |
IUPAC InChI Key | SRFGGHIUIWCCAW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15ClN3O/c1-10-2-4-11(5-3-10)16-19-13-7-6-12(8-14(13)20-16)18-15(21)9-17/h2-7,19H,8-9H2,1H3,(H,18,21) |
IUPAC Name | |
Common Name | 2-Chloro-N-[2-(4-methylphenyl)-1H-benzimidazol-5-yl]acetamide |
Canonical SMILES (Daylight) | C(Cl)C(=O)NC1=CC=C2C(=[N]=C(c3ccc(cc3)C)N2)C1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332753 |
ChemSpider ID | 26629899 |
ChEMBL ID | 1812374 |
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, 16:25:13 (hh:mm:ss) |
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