C11H12FNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z4G0
FormulaC11H12FNO3
IUPAC InChI Key
FLXLSAHUYGGLMV-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C11H12FNO3/c12-8-2-1-3-9(6-8)13-4-5-16-10(7-13)11(14)15/h1-3,6,10H,4-5,7H2,(H,14,15)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1OCCN(C1)c1cccc(c1)F
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID139077
ChEMBL ID 3448791
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time5:14:56 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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