| Molecule Type | heteromolecule |
| Residue Name (RNME) | JPKX |
| Formula | C15H22N3O6 |
| IUPAC InChI Key | CVEKEAVQXMINSB-HSYFBALKSA-N |
| IUPAC InChI | InChI=1S/C15H25N3O6/c1-8-4-10(24-14(8)23)5-11(13(21)22)12-7-18(15(16)17-12)6-9(20)2-3-19/h4,9-12,15,17,19-20H,2-3,5-7,16H2,1H3,(H,21,22)/t9-,10+,11-,12+,15?/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCC[C@@H](O)CN1C[C@H](N[C@@H]1N)[C@H](C(=O)O)C[C@@H]1C=C(C(=O)O1)C |
| Number of atoms | 46 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 2022805 |
| ChEMBL ID | 2407432 |
| 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 | 2:04:27 (hh:mm:ss) |
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