Molecule Type | heteromolecule |
Residue Name (RNME) | RABS |
Formula | C40H62O20 |
IUPAC InChI Key | OTEXOYILIYAKBT-CICKCCISSA-N |
IUPAC InChI | InChI=1S/C40H62O20/c1-22(32(42)52-3)14-24(34(44)54-5)16-26(36(46)56-7)18-28(38(48)58-9)20-30(40(50)60-11)21-29(39(49)59-10)19-27(37(47)57-8)17-25(35(45)55-6)15-23(33(43)53-4)12-13-31(41)51-2/h22-30H,12-21H2,1-11H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@H](C[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H](C(=O)OC)CCC(=O)OC)C |
Number of atoms | 122 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 331616 |
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 | 0:34:05 (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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