Molecule Type | heteromolecule |
Residue Name (RNME) | Z0V0 |
Formula | C11H7ClN2O2 |
IUPAC InChI Key | VKRSVMPQBKEFMM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H9ClN2O2/c12-9-5-10(7-14-6-9)16-11(15)8-1-3-13-4-2-8/h1,3-7,9H,2H2 |
IUPAC Name | (5-chloropyridin-3-yl) pyridine-4-carboxylate |
Common Name | 5-Chloro-3-pyridinylisonicotinate |
Canonical SMILES (Daylight) | ClC1=[CH]=[N]=CC(=C1)OC(=O)C1=CC=[N]=[CH]=C1 |
Number of atoms | 23 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 60751 |
ChemSpider ID | 17332208 |
ChEMBL ID | 254103 |
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 | 6 days, 11:16:58 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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