C20H16Cl2N2OS | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)REBN
FormulaC20H16Cl2N2OS
IUPAC InChI Key
HUJNAXQVFZTBDR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16Cl2N2OS/c21-15-7-6-14(19(22)12-15)13-25-18-10-8-17(9-11-18)24-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H2,23,24,26)
IUPAC Name
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-3-phenylthiourea
Common Name
Canonical SMILES (Daylight)
S=C(Nc1ccccc1)Nc1ccc(cc1)OCc1ccc(cc1Cl)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572490
ChEMBL ID 1307972
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 Time2:29:20 (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