| Molecule Type | heteromolecule |
| Residue Name (RNME) | VIAC |
| Formula | C13H10Cl2N2O2 |
| IUPAC InChI Key | JZWPRYSBQNTOTC-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H11Cl2N2O2/c1-7-10(8(2)18)6-16-13(17-7)19-12-5-9(14)3-4-11(12)15/h3-6,10H,1-2H3 |
| IUPAC Name | 1-[2-(2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]ethanone |
| Common Name | 1-[2-(2,5-Dichlorophenoxy)-4-methyl-5-pyrimidinyl]ethanone |
| Canonical SMILES (Daylight) | Clc1ccc(c(c1)O[C]1=[N]=[CH]=C(C(=[N]=1)C)C(=O)C)Cl |
| Number of atoms | 29 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 150248 |
| ChemSpider ID | 1219284 |
| ChEMBL ID | 1706571 |
| 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 | 2 days, 20:23:07 (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.
