C22H32O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E35O
FormulaC22H32O4
IUPAC InChI Key
CQGDJYVHVNYIMQ-NQIIRXRSSA-N
IUPAC InChI
InChI=1S/C22H32O4/c23-16-8-3-1-2-7-11-21-18(13-15-22(21)25)12-14-19(24)17-26-20-9-5-4-6-10-20/h4-6,9-10,18,21,23H,1-3,7-8,11-17H2/t18-,21+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCCCC[C@H]1[C@H](CCC(=O)COc2ccccc2)CCC1=O
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568836
ChEMBL ID 2218886
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 Time4 days, 12:08:46 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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