Molecule Type | heteromolecule |
Residue Name (RNME) | 19EQ |
Formula | C11H15N5O2 |
IUPAC InChI Key | PFMXYKUIOJQPLP-JGVFFNPUSA-N |
IUPAC InChI | InChI=1S/C11H15N5O2/c1-12-10-9-11(14-5-13-10)16(6-15-9)8-3-2-7(4-17)18-8/h5-8,12,17H,2-4H2,1H3/t7-,8+/m0/s1 |
IUPAC Name | [(2S,5R)-5-(6-methylaminopurin-9-yl)oxolan-2-yl]methanol |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1CC[C@@H](O1)N1C=[N]=[C]2=[C]1=[N]=[CH]=[N]=C2NC |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 231071 |
ChEMBL ID | 75240 |
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, 2:52:12 (hh:mm:ss) |
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