C55H100O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RWBY
FormulaC55H100O16
IUPAC InChI Key
SSCDFEWDBNNIGU-YLIGCMKVSA-N
IUPAC InChI
InChI=1S/C55H100O16/c1-13-19-27-66-45(57)44(7)39-52(9,47(59)68-29-21-15-3)41-54(11,49(61)70-31-23-17-5)43-55(12,50(62)71-32-24-18-6)42-53(10,48(60)69-30-22-16-4)40-51(8,46(58)67-28-20-14-2)25-33-63-35-37-65-38-36-64-34-26-56/h44,56H,13-43H2,1-12H3/t44-,51-,52-,53-,54+,55+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCC[C@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@@H](C(=O)OCCCC)C)C)C)C)C)C
Number of atoms171
Net Charge0
Forcefieldmultiple
Molecule ID330938
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 Time0:14:18 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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