Molecule Type | heteromolecule |
Residue Name (RNME) | N1DX |
Formula | C20H15N5O3 |
IUPAC InChI Key | QWQSBYUVCCVBCB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H15N5O3/c26-16-12-17(27)23-20(22-16)24-25-18(14-9-5-2-6-10-14)21-15(19(25)28)11-13-7-3-1-4-8-13/h1-11,24H,12H2,(H,22,26) |
IUPAC Name | 2-[[(4Z)-5-oxo-2-phenyl-4-(phenylmethylidene)imidazol-1-yl]amino]-1H-pyrimidine-4,6-dione 2-[[5-oxo-2-phenyl-4-(phenylmethylidene)imidazol-1-yl]amino]-1H-pyrimidine-4,6-dione |
Common Name | |
Canonical SMILES (Daylight) | O=C1NC(=[N]=[C](=O)C1)NN1C(=[N]/[C](=C\c2ccccc2)/C1=O)c1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741504 |
ChEMBL ID | 1973948 |
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 | 7:12:04 (hh:mm:ss) |
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