Molecule Type | heteromolecule |
Residue Name (RNME) | 37FW |
Formula | C10H13N5O3 |
IUPAC InChI Key | UCNNATKMPIVPRU-BAJZRUMYSA-N |
IUPAC InChI | InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2,11H2/t5-,6+,10+/m0/s1 |
IUPAC Name | (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1C[C@H]([C@@H](O1)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367120 |
ChEMBL ID | 305686 |
Clinial Phase (ChEMBL) | 1 |
PDB hetId | 3AD |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 22:24:19 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted