C15H11FN4O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JQJG
FormulaC15H11FN4O
IUPAC InChI Key
SOGXGNYRJCWXBT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13FN4O/c16-9-3-4-12-11(6-9)13-14(20-12)15(19-8-18-13)17-7-10-2-1-5-21-10/h1-6,14,20H,7-8H2,(H,17,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc2c(c1)C1=NCN=C([C@H]1N2)NCc1ccco1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID221632
ChEMBL ID 1724473
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 Time34 days, 22:59:59 (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