C22H31O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)455K
FormulaC22H31O3
IUPAC InChI Key
GPXUZKZEKGZVGG-WZYQIZRJSA-N
IUPAC InChI
InChI=1S/C22H34O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,15-19,23H,4-12H2,1-3H3/t15-,16+,17+,18+,19+,21+,22+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@@H](CC[C@]12C)O
Number of atoms56
Net Charge-1
Forcefieldmultiple
Molecule ID603824
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 Time2:39:43 (hh:mm:ss)

Similar compounds (1-2 of 2)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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