C22H20ClFNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ORAK
FormulaC22H20ClFNO3
IUPAC InChI Key
AMFUWMQXQYEJIQ-FZCLLLDFSA-N
IUPAC InChI
InChI=1S/C22H22ClFNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-7-14(23)8-6-13)16-11-15(24)9-10-17(16)25-12/h5-11,16,20H,1-4H3,(H,26,27)/t16?,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H](C1=C(c2ccc(cc2)Cl)[C@H]2C(=[N]=C1C)C=CC(=C2)F)OC(C)(C)C
Number of atoms48
Net Charge-1
Forcefieldmultiple
Molecule ID29550
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 Time12 days, 9:17:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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