Molecule Type | heteromolecule |
Residue Name (RNME) | K7OS |
Formula | C60H106O41 |
IUPAC InChI Key | YYQSEUJMYYQPMC-PSQQONFZSA-N |
IUPAC InChI | InChI=1S/C60H106O41/c1-20(62)8-82-14-27-48-35(70)42(77)56(90-27)98-50-29(16-84-10-22(3)64)92-58(44(79)37(50)72)100-52-31(18-86-12-24(5)66)94-60(46(81)39(52)74)101-53-32(19-87-13-25(6)67)93-59(45(80)38(53)73)99-51-30(17-85-11-23(4)65)91-57(43(78)36(51)71)97-49-28(15-83-9-21(2)63)89-55(41(76)34(49)69)95-47-26(7-61)88-54(96-48)40(75)33(47)68/h20-81H,7-19H2,1-6H3/t20-,21+,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC[C@@H](O)C)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC[C@@H](O)C)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC[C@@H](O)C)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)COC[C@H](O)C)[C@H](O)[C@H]4O)COC[C@@H](O)C)[C@H](O)[C@H]3O)COC[C@@H](O)C |
Number of atoms | 207 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633584 |
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 | 0:11:40 (hh:mm:ss) |
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