Molecule Type | heteromolecule |
Residue Name (RNME) | G8FV |
Formula | C14H16N2O3 |
IUPAC InChI Key | ZGOHIZMNXVJNSY-CYBMUJFWSA-N |
IUPAC InChI | InChI=1S/C14H16N2O3/c1-8-12(9(2)17)13(16-14(18)15-8)10-6-4-5-7-11(10)19-3/h4-7,13H,1-3H3,(H2,15,16,18)/t13-/m1/s1 |
IUPAC Name | (4R)-5-acetyl-4-(2-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one |
Common Name | (4R)-5-Acetyl-4-(2-methoxyphenyl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone |
Canonical SMILES (Daylight) | CC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(OC)cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320264 |
ChemSpider ID | 5464338 |
ChEMBL ID | 1303724 |
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 | 8:52:23 (hh:mm:ss) |
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