C18H15ClO3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4T4R
FormulaC18H15ClO3
IUPAC InChI Key
JJGXZIZHHMEVIX-ZUVMSYQZSA-N
IUPAC InChI
InChI=1S/C18H15ClO3/c1-22-15-9-6-13(7-10-15)4-2-3-5-17(20)16-12-14(19)8-11-18(16)21/h2-12,21H,1H3/b4-2+,5-3+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/C=C/C(=O)c1cc(Cl)ccc1O
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID714593
Tautomer Group IDNone
ChEMBL ID 2332187
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 Time9:14:05 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation