C15H15FN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JQ8K
FormulaC15H15FN2O2
IUPAC InChI Key
USRBLWPUZPOQQG-HQVZTVAUSA-N
IUPAC InChI
InChI=1S/C15H16FN2O2/c1-8(19)18-13(9-4-5-9)11-7-12(16)10-3-2-6-17-14(10)15(11)20/h2-3,6-7,9-10,13,20H,4-5H2,1H3,(H,18,19)/t10?,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C1=C(O)C2=[N]=CC=C[C@@H]2C(=C1)F)C1CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326206
ChEMBL ID 1490280
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 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 Time1 day, 9:42:08 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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