| Molecule Type | heteromolecule |
| Residue Name (RNME) | WYKB |
| Formula | C23H20N2O |
| IUPAC InChI Key | RICWGIYHIOZHHB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C23H20N2O/c1-17-20(14-13-19-11-5-7-15-24-19)25-16-8-6-12-21(25)22(17)23(26)18-9-3-2-4-10-18/h2-12,15-16H,13-14H2,1H3 |
| IUPAC Name | [2-methyl-3-(2-pyridin-2-ylethyl)indolizin-1-yl]-phenylmethanone |
| Common Name | |
| Canonical SMILES (Daylight) | Cc1c(CC[C]2=CC=CC=[N]=2)n2c(c1C(=O)c1ccccc1)cccc2 |
| Number of atoms | 46 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1937074 |
| ChEMBL ID | 1549502 |
| 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 | 1:58:25 (hh:mm:ss) |
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