Molecule Type | heteromolecule |
Residue Name (RNME) | O492 |
Formula | C24H46O9PNa |
IUPAC InChI Key | BXDAZYDJCNWTDZ-SNKCOWBJSA-M |
IUPAC InChI | InChI=1S/C24H46O9P.2Na/c1-15(11-23(3,4)5)9-10-17(16(2)12-24(6,7)8)14-31-34(29,30)33-21-19(27)20(18(26)13-25)32-22(21)28;;/h15-21,25-26H,9-14H2,1-8H3,(H,29,30);;/q-1;2*+1/p-1/t15-,16-,17+,18+,19+,20+,21+;;/m0../s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]([C@H]1OC(=O)[C@@H]([C@@H]1O[Na])O[P@](=O)(OC[C@H]([C@H](CC(C)(C)C)C)CC[C@@H](CC(C)(C)C)C)O[Na])O |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 22592 |
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 | 0:10:23 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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