Molecule Type | heteromolecule |
Residue Name (RNME) | L4NM |
Formula | C63H112O42 |
IUPAC InChI Key | ODLHGICHYURWBS-YQBJWXIBSA-N |
IUPAC InChI | InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22-,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-,61-,62-,63-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](COC[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)O |
Number of atoms | 217 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 459027 |
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 | 1:00:38 (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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