Molecule Type | heteromolecule |
Residue Name (RNME) | S8KA |
Formula | C45H92N4O24P4 |
IUPAC InChI Key | KRDZHPYMCACNQF-GSFSDPDBSA-N |
IUPAC InChI | InChI=1S/C45H96N4O24P4/c1-42(2,38(50)62-27-31-70-74(54,55)66-23-19-46(7,8)9)35-44(5,40(52)64-29-33-72-76(58,59)68-25-21-48(13,14)15)37-45(6,41(53)65-30-34-73-77(60,61)69-26-22-49(16,17)18)36-43(3,4)39(51)63-28-32-71-75(56,57)67-24-20-47(10,11)12/h19-37H2,1-18H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t44-,45-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@](CC(C(=O)OCCO[P@@](=O)(OCC[N](C)(C)C)O)(C)C)(C[C@](C(=O)OCCO[P@@](=O)(OCC[N](C)(C)C)O)(CC(C(=O)OCCO[P@](=O)(OCC[N](C)(C)C)O)(C)C)C)C)OCCO[P@](=O)(OCC[N](C)(C)C)O |
Number of atoms | 169 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 538796 |
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 | 1:26:09 (hh:mm:ss) |
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