Molecule Type | heteromolecule |
Residue Name (RNME) | QLI3 |
Formula | C10H14FN2O5P |
IUPAC InChI Key | AONAMHPOGFCDRT-ONEGZZNKSA-N |
IUPAC InChI | InChI=1S/C10H14FN2O5P/c1-17-19(16,18-2)6-4-3-5-13-7-8(11)9(14)12-10(13)15/h3-4,7H,5-6H2,1-2H3,(H,12,14,15)/b4-3+ |
IUPAC Name | |
Common Name | Dimethyl[(2E)-4-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-2-buten-1-yl]phosphonate |
Canonical SMILES (Daylight) | COP(=O)(C/C=C/Cn1cc(F)c(=O)[nH]c1=O)OC |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249626 |
ChemSpider ID | 26389561 |
ChEMBL ID | 1650778 |
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, 2:39:46 (hh:mm:ss) |
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