C18H17FN4O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1M30
FormulaC18H17FN4O2
IUPAC InChI Key
DGIJGKUAGAYSCJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17FN4O2/c1-25-12-16(24)23-18(20-11-13-7-9-15(19)10-8-13)21-17(22-23)14-5-3-2-4-6-14/h2-10,20H,11-12H2,1H3
IUPAC Name
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
Common Name
Canonical SMILES (Daylight)
COCC(=O)N1N=[C](=[N]=C1NCc1ccc(cc1)F)c1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575475
ChEMBL ID 1375082
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 Time2:14:02 (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