Molecule Type | heteromolecule |
Residue Name (RNME) | DJU4 |
Formula | C11H22N4O3 |
IUPAC InChI Key | YMQGYOYMHGTOTL-IDBHMIIESA-N |
IUPAC InChI | InChI=1S/C11H23N4O3/c1-3-14-9(6(2)12)11(17)15-5-7-4-8(16)10(13)18-7/h3,6-10,14,16H,4-5,12-13H2,1-2H3,(H,15,17)/b14-3-/t6-,7+,8+,9-,10+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C/C=[NH]\[C@H](C(=O)NC[C@H]1C[C@H]([C@@H](O1)N)O)[C@@H](N)C |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 859018 |
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 | 15:56:03 (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