C30H52O26 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SGKJ
FormulaC30H52O26
IUPAC InChI Key
JKJNEIZIUZSCIE-PGBOVFLCSA-N
IUPAC InChI
InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID331056
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time0:18:08 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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