Molecule Type | heteromolecule |
Residue Name (RNME) | WDFQ |
Formula | C10H15N2O5P |
IUPAC InChI Key | OPTUJJWAHBAMIG-NSCUHMNNSA-N |
IUPAC InChI | InChI=1S/C10H15N2O5P/c1-8-7-12(10(14)11-9(8)13)5-3-2-4-6-18(15,16)17/h2-3,7H,4-6H2,1H3,(H,11,13,14)(H2,15,16,17)/b3-2+ |
IUPAC Name | [(E)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid |
Common Name | [(3E)-5-(5-Methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-penten-1-yl]phosphonicacid |
Canonical SMILES (Daylight) | O=c1[nH]c(=O)n(cc1C)C/C=C/CCP(=O)(O)O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249624 |
ChemSpider ID | 13118228 |
ChEMBL ID | 1650762 |
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, 1:54:06 (hh:mm:ss) |
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