Molecule Type | heteromolecule |
Residue Name (RNME) | LMK3 |
Formula | C15H14N4O2 |
IUPAC InChI Key | PJEBJEZGIIXLIO-OAHLLOKOSA-N |
IUPAC InChI | InChI=1S/C15H14N4O2/c1-11-10-15(21,13-4-8-17-9-5-13)19(18-11)14(20)12-2-6-16-7-3-12/h2-9,21H,10H2,1H3/t15-/m1/s1 |
IUPAC Name | [(5R)-5-hydroxy-3-methyl-5-pyridin-4-yl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone |
Common Name | [(5R)-5-Hydroxy-3-methyl-5-(4-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl](4-pyridinyl)methanone |
Canonical SMILES (Daylight) | CC1=NN([C@](C1)(O)C1=CC=[N]=[CH]=C1)C(=O)C1=CC=[N]=[CH]=C1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337970 |
ChemSpider ID | 672185 |
ChEMBL ID | 2098111 |
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 day, 9:56:00 (hh:mm:ss) |
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