| Molecule Type | heteromolecule |
| Residue Name (RNME) | 735J |
| Formula | C13H19N3O7P |
| IUPAC InChI Key | HWKHOQWPPNKQCP-DNRKLUKYSA-N |
| IUPAC InChI | InChI=1S/C13H20N3O7P/c1-2-3-4-7-5-16(13(18)15-11(7)14)12-9(17)10-8(22-12)6-21-24(19,20)23-10/h5,8-10,12,17H,2-4,6,14H2,1H3,(H,19,20)/t8-,9-,10-,12-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCC1=CN([C](=[N]=C1N)=O)[C@@H]1O[C@H]2[C@H]([C@H]1O)O[P@](=O)(OC2)O |
| Number of atoms | 43 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1825952 |
| ChEMBL ID | 3301759 |
| 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 | 1:54:00 (hh:mm:ss) |
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