a-Dextrin | C36H60O30 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4US6
FormulaC36H60O30
IUPAC InChI Key
HFHDHCJBZVLPGP-RWMJIURBSA-N
IUPAC InChI
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
IUPAC Name
Common Namea-Dextrin
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)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)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO
Number of atoms126
Net Charge0
Forcefieldmultiple
Molecule ID568911
ChemSpider ID392705
ChEMBL ID 1230813
PDB hetId ACX
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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 Time0:05:08 (hh:mm:ss)

Other conformers for this molecule (1-12 of 12)

Compare All Topologies (13)RMSD Matrix (13)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
353477 C36H60O30 - 126 0 ATB N/A Compare with
479423 C36H60O30 - 126 0 ATB N/A Compare with
545172 C36H60O30 - 126 0 ATB N/A Compare with
545185 C36H60O30 - 126 0 ATB N/A Compare with
22094 C36H60O30 - 126 0 ATB N/A Compare with
29776 C36H60O30 - 126 0 ATB N/A Compare with
33110 C36H60O30 - 126 0 ATB N/A Compare with
458673 C36H60O30 - 126 0 ATB N/A Compare with
545163 C36H60O30 - 126 0 ATB N/A Compare with
545184 C36H60O30 - 126 0 ATB N/A Compare with
7880 C36H60O30 - 126 0 ATB N/A Compare with
29505 C36H60O30 - 126 0 ATB N/A Compare with
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Similar compounds (1-13 of 13)

Molid  Formula  Iupac  Atoms  Charge  Curation 
33110 C36H60O30 - 126 0 ATB
29505 C36H60O30 - 126 0 ATB
7880 C36H60O30 - 126 0 ATB
545184 C36H60O30 - 126 0 ATB
545163 C36H60O30 - 126 0 ATB
458673 C36H60O30 - 126 0 ATB
226487 C36H48O30 - 114 0 ATB
29776 C36H60O30 - 126 0 ATB
22094 C36H60O30 - 126 0 ATB
545185 C36H60O30 - 126 0 ATB
545172 C36H60O30 - 126 0 ATB
479423 C36H60O30 - 126 0 ATB
353477 C36H60O30 - 126 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

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