Molecule Type | heteromolecule |
Residue Name (RNME) | EF7Z |
Formula | C11H16N2O6 |
IUPAC InChI Key | YEINCFMPBYLFKQ-YRCORFKGSA-N |
IUPAC InChI | InChI=1S/C11H16N2O6/c1-5-3-13(10(18)12-8(5)17)9-6(15)7(16)11(2,4-14)19-9/h3,6-7,9,14-16H,4H2,1-2H3,(H,12,17,18)/t6-,7+,9-,11-/m1/s1 |
IUPAC Name | 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione |
Common Name | 1-[5-Deoxy-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione |
Canonical SMILES (Daylight) | OC[C@@]1(C)O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(=O)[nH]c1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335732 |
ChemSpider ID | 8075801 |
ChEMBL ID | 1981035 |
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 day, 0:51:57 (hh:mm:ss) |
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