Molecule Type | heteromolecule |
Residue Name (RNME) | N094 |
Formula | C12H14N6O3 |
IUPAC InChI Key | NZVMKIQNNKWUHT-IQEPQDSISA-N |
IUPAC InChI | InChI=1S/C12H14N6O3/c13-1-5-2-18(11-7(5)10(15)16-4-17-11)12-8(14)9(20)6(3-19)21-12/h2,4,6,8-9,12,19-20H,3,14-15H2/t6-,8+,9-,12-/m1/s1 |
IUPAC Name | 4-amino-7-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[4,5-e]pyrimidine-5-carbonitrile |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@H]([C@@H]1O)N)n1cc(c2=[C](=[N]=[CH]=[N]=c12)N)C#N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342110 |
ChEMBL ID | 3142825 |
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, 22:12:05 (hh:mm:ss) |
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