| Molecule Type | heteromolecule |
| Residue Name (RNME) | YTPL |
| Formula | C7H14NO5P |
| IUPAC InChI Key | KRTSDMXIXPKRQR-AATRIKPKSA-N |
| IUPAC InChI | InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ |
| IUPAC Name | dimethyl (4-methylamino-4-oxobut-2-en-2-yl) phosphate dimethyl [(E)-4-methylamino-4-oxobut-2-en-2-yl] phosphate |
| Common Name | Crisodin |
| Canonical SMILES (Daylight) | CNC(=O)/C=C(/OP(=O)(OC)OC)\C |
| Number of atoms | 28 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1960746 |
| ChemSpider ID | 4522053 |
| ChEMBL ID | 2272785 |
| 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 | 1:29:36 (hh:mm:ss) |
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