Molecule Type | heteromolecule |
Residue Name (RNME) | XV0P |
Formula | C13H27N2O7 |
IUPAC InChI Key | HZLDBSGOAJHIHQ-AVTQNGKUSA-N |
IUPAC InChI | InChI=1S/C13H27N2O7/c1-5-7(2-16)21-13(9(15)10(5)18)22-12-8(3-17)20-4-6(14)11(12)19/h5-13,16-19H,2-4,14H2,1,15H3/t5-,6+,7-,8-,9-,10+,11-,12-,13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC[C@@H]([C@H]2O)N)[C@@H]([C@H]([C@@H]1C)O)[NH3] |
Number of atoms | 49 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 364606 |
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 | 9:09:06 (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