2-Chloro-N'-(2-chlorobenzoyl)benzohydrazide | C14H10Cl2N2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)11KY
FormulaC14H10Cl2N2O2
IUPAC InChI Key
KDOJIUDRKBXHGD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H10Cl2N2O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,(H,17,19)(H,18,20)
IUPAC Name
2-chloro-N'-(2-chlorobenzoyl)benzohydrazide
Common Name2-Chloro-N'-(2-chlorobenzoyl)benzohydrazide
Canonical SMILES (Daylight)
O=C(c1ccccc1Cl)NNC(=O)c1ccccc1Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID164217
ChemSpider ID227137
ChEMBL ID 1338404
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 Time13:04:11 (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