Molecule Type | heteromolecule |
Residue Name (RNME) | G5DJ |
Formula | C23H16ClNO3 |
IUPAC InChI Key | UJCPFIBGORBIRP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H16ClNO3/c24-17-10-11-22(18(13-17)23(27)15-6-2-1-3-7-15)28-14-21(26)20-12-16-8-4-5-9-19(16)25-20/h1-13,25H,14H2 |
IUPAC Name | 2-[2-(benzoyl)-4-chlorophenoxy]-1-(1H-indol-2-yl)ethanone |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)C(=O)c1ccccc1)OCC(=O)c1cc2c([nH]1)cccc2 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769121 |
ChEMBL ID | 417183 |
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 | 3:58:46 (hh:mm:ss) |
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