Molecule Type | heteromolecule |
Residue Name (RNME) | 4XV8 |
Formula | C81H92O28 |
IUPAC InChI Key | RWYKESRENLAKMN-NMJSHQNDSA-N |
IUPAC InChI | InChI=1S/C81H92O28/c1-41(87)72(90)47-25-50-51(35-83)75(108-80(50)67(31-47)100-9)44-16-21-57(63(29-44)96-5)104-70(37-85)78(46-14-18-54(88)60(28-46)93-2)109-81-55(89)26-48(34-68(81)101-10)79(106-59-20-15-43(27-62(59)95-4)73(91)69(36-84)103-56-19-13-42(12-11-23-82)24-61(56)94-3)71(38-86)105-58-22-17-45(30-64(58)97-6)76-52-39-102-40-53(52)77(107-76)49-32-65(98-7)74(92)66(33-49)99-8/h11-22,24-34,41,51-53,69-73,75-79,82-92H,23,35-40H2,1-10H3/b12-11+/t41-,51+,52-,53+,69+,70-,71-,72+,73-,75+,76+,77+,78+,79+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O[C@@H]([C@@H](Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H]2[C@@H]1COC2)c1cc(OC)c(c(c1)OC)O)CO)c1cc(O)c(c(c1)OC)O[C@@H]([C@@H](Oc1ccc(cc1OC)[C@H]1Oc2c([C@H]1CO)cc(cc2OC)[C@@H]([C@@H](O)C)O)CO)c1ccc(c(c1)OC)O)O)CO |
Number of atoms | 201 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713663 |
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 | 1:16:03 (hh:mm:ss) |
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