Molecule Type | heteromolecule |
Residue Name (RNME) | HE0W |
Formula | C11H14FN5O4 |
IUPAC InChI Key | RWBHDQQFIKFGOM-QYYRPYCUSA-N |
IUPAC InChI | InChI=1S/C11H14FN5O4/c1-20-9-6-8(15-11(13)16-9)17(3-14-6)10-5(12)7(19)4(2-18)21-10/h3-5,7,10,18-19H,2,13H2,1H3/t4-,5-,7-,10-/m1/s1 |
IUPAC Name | (2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)F)N1C=[N]=[C]2=[C]1=[N]=[C](=[N]=C2OC)N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342132 |
ChEMBL ID | 3143513 |
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, 7:46:37 (hh:mm:ss) |
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