C21H35O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GTIL
Common Name
Canonical SMILES (Daylight)
Number of atoms61
Net Charge-1
Molecule ID303955
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.



Current Processing StateCompleted
Total Processing Time0:02:06 (hh:mm:ss)

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

Similar compounds (1-12 of 12)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
315126 C21H35O5 - 61 1 ATB
315092 C21H35O5 - 61 -1 ATB
303954 C21H35O5 - 61 0 Error Error
315134 C21H35O5 - 61 0 Error Error
314821 C21H35O5 - 61 0 Error Error
313137 C21H35O5 - 61 0 Error Error
315243 C21H35O5 - 61 0 Error Error
303355 C21H35O5 - 61 0 Error Error
313165 C21H35O5 - 61 0 Error Error
313135 C21H35O5 - 61 0 Error Error
315235 C21H35O5 - 61 0 Error Error
313141 C21H35O5 - 61 0 Error Error
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ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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