C14H12F5NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OHTJ
FormulaC14H12F5NO3
IUPAC InChI Key
PPGRXNRTCAGUJG-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H12F5NO3/c1-7(2)5-6-22-13(14(17,18)19)10-9(20-12(21)23-13)4-3-8(15)11(10)16/h3-5H,6H2,1-2H3,(H,20,21)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=CCO[C@@]1(OC(=O)Nc2c1c(c(cc2)F)F)C(F)(F)F)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303963
ChEMBL ID 17919
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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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 7:12:02 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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