C19H22O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IP4O
FormulaC19H22O5
IUPAC InChI Key
MHNMUCZUHLEICK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22O5/c1-13(20)24-16-9-7-14(8-10-16)5-6-15-11-17(21-2)19(23-4)18(12-15)22-3/h7-12H,5-6H2,1-4H3
IUPAC Name
[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] acetate
Common Name
Canonical SMILES (Daylight)
COc1cc(CCc2ccc(cc2)OC(=O)C)cc(c1OC)OC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907845
ChEMBL ID 314562
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 Time2:36:20 (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