C40H82O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K8JV
FormulaC40H82O20
IUPAC InChI Key
FVTDOYFXUYEIQK-OZVCCHILSA-N
IUPAC InChI
InChI=1S/C40H82O20/c1-22(42)4-24(44)6-26(46)8-28(48)10-30(50)12-32(52)14-34(54)16-36(56)18-38(58)20-40(60)21-39(59)19-37(57)17-35(55)15-33(53)13-31(51)11-29(49)9-27(47)7-25(45)5-23(43)2-3-41/h22-60H,2-21H2,1H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37+,38-,39+,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
Number of atoms142
Net Charge0
Forcefieldmultiple
Molecule ID338054
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:28:59 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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