C21H32O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1MHH
FormulaC21H32O2
IUPAC InChI Key
ASFHPAUFWGSVGY-IZAXUBKRSA-N
IUPAC InChI
InChI=1S/C21H32O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19H,3-10,13-14H2,1-2H3/t17-,19+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)OC(=O)[C@@H]1CC[C@@H](CC1)CCC
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID1670797
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 2000 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 Time0:04:38 (hh:mm:ss)

Calculated Solvation Free Energy

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