Molecule Type | heteromolecule |
Residue Name (RNME) | HDG1 |
Formula | C22H38N6O3S |
IUPAC InChI Key | ZCYQISQZPSXVRK-WGQQHEPDSA-N |
IUPAC InChI | InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13,23H2,1H3/t16-,18-,19-,22-/m1/s1 |
IUPAC Name | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-(decylamino)ethylsulfanylmethyl]oxolane-3,4-diol |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C2=[N]=[CH]=[N]=C(C2=[N]=C1)N |
Number of atoms | 70 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313597 |
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 | 0:06:02 (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