Molecule Type | heteromolecule |
Residue Name (RNME) | UDI7 |
Formula | C16H14N2O |
IUPAC InChI Key | TYBNUALSMMLGAM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15N2O/c19-16(13-6-2-1-3-7-13)10-11-18-12-17-14-8-4-5-9-15(14)18/h1-4,6-9,12H,5,10-11H2 |
IUPAC Name | 3-(benzimidazol-1-yl)-1-phenylpropan-1-one |
Common Name | 3-(1H-Benzimidazol-1-yl)-1-phenyl-1-propanone |
Canonical SMILES (Daylight) | O=C(c1ccccc1)CCN1C=[N]=[C]2=CC=CC=C12 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249482 |
ChemSpider ID | 313392 |
ChEMBL ID | 1641721 |
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, 0:43:57 (hh:mm:ss) |
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