Molecule Type | heteromolecule |
Residue Name (RNME) | GBOH |
Formula | C19H18N2O4 |
IUPAC InChI Key | ALFMVTXTCCSGBA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H18N2O4/c1-2-13-7-9-15(10-8-13)24-12-18(22)20-21-19(23)17-11-14-5-3-4-6-16(14)25-17/h3-11H,2,12H2,1H3,(H,20,22)(H,21,23) |
IUPAC Name | N'-[2-(4-ethylphenoxy)acetyl]-1-benzofuran-2-carbohydrazide |
Common Name | |
Canonical SMILES (Daylight) | CCc1ccc(cc1)OCC(=O)NNC(=O)c1cc2c(o1)cccc2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1727214 |
ChEMBL ID | 1493703 |
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 | 2:24:03 (hh:mm:ss) |
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