Molecule Type | heteromolecule |
Residue Name (RNME) | 9DN0 |
Formula | C19H18N4O2 |
IUPAC InChI Key | RATIBZWAMRLVSZ-MOSHPQCFSA-N |
IUPAC InChI | InChI=1S/C19H18N4O2/c1-22-17(21-15-11-7-4-8-12-15)16(18(24)23(2)19(22)25)13-20-14-9-5-3-6-10-14/h3-13,21H,1-2H3/b20-13- |
IUPAC Name | 1,3-dimethyl-6-(phenylamino)-5-(phenyliminomethyl)pyrimidine-2,4-dione |
Common Name | |
Canonical SMILES (Daylight) | O=c1c(/C=N\c2ccccc2)c(Nc2ccccc2)n(c(=O)n1C)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741541 |
ChEMBL ID | 1975548 |
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 | 1:58:22 (hh:mm:ss) |
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