| Molecule Type | heteromolecule |
| Residue Name (RNME) | 46YZ |
| Formula | C14H11ClN2O2 |
| IUPAC InChI Key | RWGGPLKSKZXWFW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H12ClN2O2/c1-2-17-10(7-15)16-11-12(17)14(19)9-6-4-3-5-8(9)13(11)18/h3-6,12H,2,7H2,1H3 |
| IUPAC Name | 2-(chloromethyl)-1-ethylbenzo[f]benzimidazole-4,9-dione |
| Common Name | 2-(Chloromethyl)-1-ethyl-1H-naphtho[2,3-d]imidazole-4,9-dione |
| Canonical SMILES (Daylight) | CCN1C(=[N]=[C]2=C1C(=O)c1ccccc1C2=O)CCl |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 170327 |
| ChemSpider ID | 334657 |
| ChEMBL ID | 1980203 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 11 days, 13:23:24 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
