Molecule Type | heteromolecule |
Residue Name (RNME) | 0KFR |
Formula | C48H56O36 |
IUPAC InChI Key | GAPDFTHBDQHTQZ-GOGZTAQTSA-N |
IUPAC InChI | InChI=1S/C48H62O36/c49-31(50)1-7-37(61)73-19-27(81-45(69)10-4-34(55)56)22-76-40(64)13-15-42(66)78-25-30(84-48(72)18-17-44(68)80-24-29(83-47(71)12-6-36(59)60)21-75-39(63)9-3-33(53)54)26-79-43(67)16-14-41(65)77-23-28(82-46(70)11-5-35(57)58)20-74-38(62)8-2-32(51)52/h27-30H,1-26H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t27-,28+,29-,30-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(O[C@H](COC(=O)CCC(=O)OC[C@H](OC(=O)CCC(=O)[O-])COC(=O)CCC(=O)O)COC(=O)CCC(=O)OC[C@@H](OC(=O)CCC(=[O-])O)COC(=O)CCC(=O)O)CCC(=O)OC[C@H](OC(=O)CCC(=O)O)COC(=O)CCC(=O)[O-] |
Number of atoms | 140 |
Net Charge | -6 |
Forcefield | multiple |
Molecule ID | 21688 |
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 | 1:32:17 (hh:mm:ss) |
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