Molecule Type | heteromolecule |
Residue Name (RNME) | 6NEN |
Formula | C9H9F2N3O3 |
IUPAC InChI Key | GTVJSKRKNXTULQ-VHWMUFPASA-N |
IUPAC InChI | InChI=1S/C9H9F2N3O3/c10-5-1-4(3-15)17-8(5)14-2-6(11)7(12)13-9(14)16/h1-2,4,8,15H,3,12H2/t4-,8+/m1/s1 |
IUPAC Name | 4-amino-5-fluoro-1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one |
Common Name | |
Canonical SMILES (Daylight) | NC1=[N]=[C](=O)N(C=C1F)[C@H]1O[C@H](C=C1F)CO |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 100438 |
ChEMBL ID | 27925 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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, 6:34:45 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted