Molecule Type | heteromolecule |
Residue Name (RNME) | 76OV |
Formula | C9H10FN3O4 |
IUPAC InChI Key | ROSOHTSSAUZJPW-BYPJNBLXSA-N |
IUPAC InChI | InChI=1S/C9H10FN3O4/c10-3-1-13-8-5(6(15)4(2-14)17-8)11-9(13)12-7(3)16/h1,4-6,8,11,14-15H,2H2/t4-,5+,6-,8-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)NC1=[N]=[C](=O)C(=CN21)F |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 123946 |
ChEMBL ID | 3250419 |
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 | 13:40:51 (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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