Molecule Type | heteromolecule |
Residue Name (RNME) | 3ZI3 |
Formula | C11H12N6O3 |
IUPAC InChI Key | NDFUXYIPQRLVKK-LHGNLISDSA-N |
IUPAC InChI | InChI=1S/C11H12N6O3/c12-1-5-8(19)7(3-18)20-10(5)17-4-15-6-2-14-11(13)16-9(6)17/h2,4-5,7-8,10,18-19H,3,13H2/t5-,7+,8-,10+/m0/s1 |
IUPAC Name | (2R,3S,4S,5R)-2-(2-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@H]([C@@H]1O)C#N)N1C=[N]=[C]2=[CH]=[N]=[C](=[N]=C12)N |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 203854 |
ChEMBL ID | 268120 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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