C25H42O21 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)N7SL
FormulaC25H42O21
IUPAC InChI Key
LFFQNKFIEIYIKL-YQKDOXRNSA-N
IUPAC InChI
InChI=1S/C25H42O21/c26-6-1-39-22(17(33)11(6)27)44-8-3-41-24(19(35)13(8)29)46-10-5-42-25(20(36)15(10)31)45-9-4-40-23(18(34)14(9)30)43-7-2-38-21(37)16(32)12(7)28/h6-37H,1-5H2/t6-,7-,8+,9+,10-,11-,12-,13+,14+,15-,16-,17-,18+,19+,20-,21-,22+,23-,24-,25+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1[C@@H](OC[C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O[C@H]1CO[C@@H]([C@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)O
Number of atoms88
Net Charge0
Forcefieldmultiple
Molecule ID341349
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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:14:30 (hh:mm:ss)

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

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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