C19H14ClFN6O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZVO4
FormulaC19H14ClFN6O2
IUPAC InChI Key
UMKHMZSCVJSHNK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H14ClFN6O2/c1-11-17(18(24-29-11)14-4-2-3-5-15(14)20)19(28)22-10-16-23-25-26-27(16)13-8-6-12(21)7-9-13/h2-9H,10H2,1H3,(H,22,28)
IUPAC Name
3-(2-chlorophenyl)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)n1nnnc1CNC(=O)c1c(C)onc1c1ccccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734325
ChEMBL ID 1703001
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 Time4:58:02 (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