Molecule Type | heteromolecule |
Residue Name (RNME) | 5Z14 |
Formula | C15H16N2O2 |
IUPAC InChI Key | SFCUSJOYYNAHAS-RMKNXTFCSA-N |
IUPAC InChI | InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ |
IUPAC Name | (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one |
Common Name | (2E)-3-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-1-(4-hydroxyphenyl)-2-propen-1-one |
Canonical SMILES (Daylight) | CCn1nc(c(c1)/C=C/C(=O)c1ccc(cc1)O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320180 |
ChemSpider ID | 4669657 |
ChEMBL ID | 1300752 |
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 | 9:11:13 (hh:mm:ss) |
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