C37H64O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1106
FormulaC37H64O16
IUPAC InChI Key
FHWMYZQWWVFYTQ-DHPXWXJPSA-N
IUPAC InChI
InChI=1S/C37H64O16/c1-26(27(39)45-7)21-34(3,29(41)47-9)23-36(5,31(43)49-11)25-37(6,32(44)50-12)24-35(4,30(42)48-10)22-33(2,28(40)46-8)13-15-51-17-19-53-20-18-52-16-14-38/h26,38H,13-25H2,1-12H3/t26-,33-,34-,35-,36+,37+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCC[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C)C)C)C)C)C
Number of atoms117
Net Charge0
Forcefieldmultiple
Molecule ID330928
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 Time0:04:08 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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