| Molecule Type | heteromolecule |
| Residue Name (RNME) | WXLA |
| Formula | C15H27N5O5 |
| IUPAC InChI Key | GIKIGAHVEUGKGM-KYXWUPHJSA-N |
| IUPAC InChI | InChI=1S/C15H27N5O5/c1-7(12(17)22)4-9(14(19)24)6-10(15(20)25)5-8(13(18)23)2-3-11(16)21/h7-10H,2-6H2,1H3,(H2,16,21)(H2,17,22)(H2,18,23)(H2,19,24)(H2,20,25)/t7-,8-,9-,10+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NC(=O)CC[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@H](C(=O)N)C[C@H](C(=O)N)C |
| Number of atoms | 52 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1401996 |
| 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 | 0:03:59 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
