Molecule Type | heteromolecule |
Residue Name (RNME) | VE1T |
Formula | C11H12FN4O4 |
IUPAC InChI Key | VXRPWSVQHPAGIM-OTTCWRFZSA-N |
IUPAC InChI | InChI=1S/C11H14FN4O4/c12-4-1-14-10(13)6-7(4)16(3-15-6)11-9(19)8(18)5(2-17)20-11/h1,3,5,7-9,11,17-19H,2H2,(H2,13,14)/t5-,7?,8-,9-,11-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=[N]=C2[C@H]1C(=CN=C2N)F)CO |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 260673 |
ChEMBL ID | 3357217 |
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 | 34 days, 22:59:59 (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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