Molecule Type | heteromolecule |
Residue Name (RNME) | 6RH5 |
Formula | C16H16N2O |
IUPAC InChI Key | ZCMWLYCENQOUGF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H17N2O/c1-2-19-14-8-9-16-15(10-14)17-12-18(16)11-13-6-4-3-5-7-13/h3-10,12,16H,2,11H2,1H3 |
IUPAC Name | |
Common Name | 1-Benzyl-5-ethoxy-1H-benzimidazole |
Canonical SMILES (Daylight) | CCOC1=CC2=[N]=CN([C@@H]2C=C1)Cc1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323820 |
ChemSpider ID | 664906 |
ChEMBL ID | 1419556 |
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, 5:14:12 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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