Molecule Type | heteromolecule |
Residue Name (RNME) | XNQU |
Formula | C13H24N4O5 |
IUPAC InChI Key | HBPOLIWXHLLTJW-OORONAJNSA-N |
IUPAC InChI | InChI=1S/C13H24N4O5/c1-6(11(20)14-5)16-13(22)10(8(3)18)17-12(21)7(2)15-9(4)19/h6-8,10,18H,1-5H3,(H,14,20)(H,15,19)(H,16,22)(H,17,21)/t6-,7-,8+,10-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](C)C(=O)NC |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307288 |
Visibility | Public |
Molecule Tags |
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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 | 2 days, 19:22:04 (hh:mm:ss) |
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