Molecule Type | heteromolecule |
Residue Name (RNME) | DQGS |
Formula | C16H20N4O5 |
IUPAC InChI Key | IDIFACANMFGURV-LJUAHTATSA-N |
IUPAC InChI | InChI=1S/C16H20N4O5/c1-7-3-4-9-10(5-7)20(6-11(22)13(23)8(2)21)14-12(17-9)15(24)19-16(25)18-14/h3-5,8,11,13,17,21-23H,6H2,1-2H3,(H2,18,19,24,25)/t8-,11-,13+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc2c(c1)n(C[C@@H]([C@@H]([C@@H](O)C)O)O)c1c([nH]2)c(=O)[nH]c(=O)[nH]1 |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458917 |
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 | 21:35:10 (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