Molecule Type | heteromolecule |
Residue Name (RNME) | C0IR |
Formula | C9H10FN5O3 |
IUPAC InChI Key | WGVRYFHPZKQAEL-RFZPGFLSSA-N |
IUPAC InChI | InChI=1S/C9H10FN5O3/c10-9-13-7(11)6-8(14-9)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2,11H2/t4-,5-/m1/s1 |
IUPAC Name | [(2R,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methanol |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1OC[C@@H](O1)N1C=[N]=[C]2=[C]1=[N]=[C](=[N]=C2N)F |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 127014 |
ChEMBL ID | 123983 |
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 | 5:15:58 (hh:mm:ss) |
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