C21H20O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)68XX
FormulaC21H20O3
IUPAC InChI Key
DHNRQUXMDJNVDL-NXZHAISVSA-N
IUPAC InChI
InChI=1S/C21H20O3/c1-17(22)24-21-15-12-19(13-16-21)11-14-20(23)10-6-5-9-18-7-3-2-4-8-18/h2-10,12-13,15-16H,11,14H2,1H3/b9-5+,10-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)Oc1ccc(cc1)CCC(=O)/C=C/C=C/c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781054
ChEMBL ID 459861
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:03:18 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use