C40H62O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RABS
FormulaC40H62O20
IUPAC InChI Key
OTEXOYILIYAKBT-CICKCCISSA-N
IUPAC InChI
InChI=1S/C40H62O20/c1-22(32(42)52-3)14-24(34(44)54-5)16-26(36(46)56-7)18-28(38(48)58-9)20-30(40(50)60-11)21-29(39(49)59-10)19-27(37(47)57-8)17-25(35(45)55-6)15-23(33(43)53-4)12-13-31(41)51-2/h22-30H,12-21H2,1-11H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CC[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)C
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID331616
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 Time0:34:05 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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