Molecule Type | heteromolecule |
Residue Name (RNME) | HULZ |
Formula | C9H10N2O4 |
IUPAC InChI Key | GBUBYWMTOZKBAI-MRVPVSSYSA-N |
IUPAC InChI | InChI=1S/C9H10N2O4/c12-4-6-3-8(15-5-6)11-2-1-7(13)10-9(11)14/h1-3,8,12H,4-5H2,(H,10,13,14)/t8-/m1/s1 |
IUPAC Name | 1-[(2R)-4-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione |
Common Name | 1-[(2R)-4-(Hydroxymethyl)-2,5-dihydro-2-furanyl]-2,4(1H,3H)-pyrimidinedione |
Canonical SMILES (Daylight) | OCC1=C[C@@H](OC1)n1ccc(=O)[nH]c1=O |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 73670 |
ChemSpider ID | 424740 |
ChEMBL ID | 349487 |
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 | 10:22:13 (hh:mm:ss) |
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