Molecule Type | heteromolecule |
Residue Name (RNME) | 3IGG |
Formula | C15H14N2O3 |
IUPAC InChI Key | GYRUNJNHPVGFHY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15N2O3/c1-2-19-14(18)10-17-12-7-4-3-6-11(12)16-15(17)13-8-5-9-20-13/h3,5-9H,2,4,10H2,1H3 |
IUPAC Name | ethyl 2-(2-furan-2-ylbenzimidazol-1-yl)acetate |
Common Name | Ethyl[2-(2-furyl)-1H-benzimidazol-1-yl]acetate |
Canonical SMILES (Daylight) | CCOC(=O)CN1C(=[N]=[C]2=CC=CC=C12)c1ccco1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299133 |
ChemSpider ID | 23439123 |
ChEMBL ID | 3337476 |
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, 18:34:13 (hh:mm:ss) |
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