C30H52O26 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)0O1F
FormulaC30H52O26
IUPAC InChI Key
GCJQQUAYMFSMEH-OLDSTPFUSA-N
IUPAC InChI
InChI=1S/C30H52O26/c31-1-11-16(37)22(43)27(7-36,53-11)49-9-29(24(45)18(39)13(3-33)55-29)51-10-30(25(46)19(40)14(4-34)56-30)50-8-28(23(44)17(38)12(2-32)54-28)48-5-15-20(41)21(42)26(47,6-35)52-15/h11-25,31-47H,1-10H2/t11-,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@]([C@H]([C@@H]1O)O)(OC[C@@]1(OC[C@H]2O[C@]([C@H]([C@@H]2O)O)(O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID369731
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time0:14:51 (hh:mm:ss)

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