Molecule Type | heteromolecule |
Residue Name (RNME) | 8TMY |
Formula | C11H15N5O4 |
IUPAC InChI Key | GMLYDISESUZJRZ-IOSLPCCCSA-N |
IUPAC InChI | InChI=1S/C11H15N5O4/c1-19-8-5(2-17)20-11(7(8)18)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2,12H2,1H3/t5-,7-,8-,11-/m1/s1 |
IUPAC Name | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-ol |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=[N]=[C]2=[C](=[N]=[CH]=[N]=C12)N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342114 |
ChEMBL ID | 3142987 |
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, 6:41:54 (hh:mm:ss) |
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