Molecule Type | heteromolecule |
Residue Name (RNME) | F302 |
Formula | C7H7NO |
IUPAC InChI Key | KQOXFLOGPHKZHK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H8NO/c1-6(9)7-3-2-4-8-5-7/h2-5,7H,1H3 |
IUPAC Name | |
Common Name | 3-acetylpyridine |
Canonical SMILES (Daylight) | CC(=O)[C@H]1C=CC=[N]=C1 |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 244 |
ChemSpider ID | 13856009 |
ChEMBL ID | 3187172 |
Visibility | Public |
Molecule Tags | ATB3.0 validation Dodda et al. ketone Mobley et al. pyridine |
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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 | 3:02:30 (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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Status | Completed |
TI Solvent | SPC water |
Result | -29.0 +/- 0.9 kJ.mol-1 |
Experimental Solvent | water |
Experimental Value | -34.6 +/- 2.5 kJ.mol-1 |
ATB Version | 3.0 |
Completion Date | 2018-10-12 |
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