Molecule Type | heteromolecule |
Residue Name (RNME) | YCYQ |
Formula | C10H12N6O3 |
IUPAC InChI Key | CGGQRZVWORTPAZ-XHRGGKCHSA-N |
IUPAC InChI | InChI=1S/C10H12N6O3/c11-9-8-10(13-3-12-9)16(4-14-8)7-1-5(17)6(19-7)2-15-18/h2-7,17-18H,1,11H2/b15-2+/t5-,6+,7+/m0/s1 |
IUPAC Name | (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[(E)-hydroxyiminomethyl]oxolan-3-ol |
Common Name | |
Canonical SMILES (Daylight) | O/N=C/[C@H]1O[C@H](C[C@@H]1O)N1C=[N]=[C]2=[C]1=[N]=[CH]=[N]=C2N |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 176557 |
ChEMBL ID | 43765 |
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 | 4 days, 10:27:16 (hh:mm:ss) |
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