Molecule Type | heteromolecule |
Residue Name (RNME) | LOVX |
Formula | C10H12FN2O6P |
IUPAC InChI Key | UGRMCKZQBIMFFT-XLPZGREQSA-N |
IUPAC InChI | InChI=1S/C10H14FN2O6P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(19-8)4-20(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 |
IUPAC Name | [(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylphosphonic acid |
Common Name | {[(2S,3S,5R)-3-Fluoro-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methylphosphonicacid |
Canonical SMILES (Daylight) | F[C@H]1C[C@@H](O[C@@H]1CP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O |
Number of atoms | 32 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 299230 |
ChemSpider ID | 415064 |
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 | 4 days, 17:35:59 (hh:mm:ss) |
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