Molecule Type | heteromolecule |
Residue Name (RNME) | Y9XR |
Formula | C16H16F2N2O6P |
IUPAC InChI Key | MWMMBJGRJLKIED-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H21F2N2O6P/c1-8-14(21)12(9(6-19-8)2-3-27(24,25)26)7-20-13-5-10(16(22)23)4-11(13)15(17)18/h5-6,8,10,19-21H,2-4,7H2,1H3,(H,22,23)(H2,24,25,26) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H]1CC(=C(F)F)C(=C1)NCC1=C(O)[C@H](NC=C1CCP(=O)(O)O)C |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 36753 |
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, 4:13:15 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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