Molecule Type | sugar |
Residue Name (RNME) | BPKM |
Formula | C77H92O23 |
IUPAC InChI Key | DSAWEWQDVGVSLW-KRYFTARGSA-N |
IUPAC InChI | InChI=1S/C77H92O23/c1-86-63-11-9-10-12-64(63)94-55(41-78)28-49-14-21-66(72(35-49)88-3)96-57(43-80)30-51-16-23-68(74(37-51)90-5)98-59(45-82)32-53-18-25-70(76(39-53)92-7)100-61(47-84)33-54-19-26-69(77(40-54)93-8)99-60(46-83)31-52-17-24-67(75(38-52)91-6)97-58(44-81)29-50-15-22-65(73(36-50)89-4)95-56(42-79)27-48-13-20-62(85)71(34-48)87-2/h9-26,34-40,55-61,78-85H,27-33,41-47H2,1-8H3/t55-,56-,57-,58-,59-,60-,61-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(ccc1O[C@@H](CO)Cc1ccc(O)c(OC)c1)C[C@@H](Oc1c(cc(cc1)C[C@@H](Oc1ccc(cc1OC)C[C@@H](Oc1c(cc(cc1)C[C@@H](Oc1ccc(cc1OC)C[C@@H](Oc1c(OC)cc(C[C@@H](Oc2c(cccc2)OC)CO)cc1)CO)CO)OC)CO)CO)OC)CO |
Number of atoms | 192 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330614 |
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 | 1:30:11 (hh:mm:ss) |
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