C14H11F2N5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WML6
FormulaC14H11F2N5O
IUPAC InChI Key
LNEBDEMRAUWQSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11F2N5O/c1-2-22-13-11-12(20-14(17)21-13)18-6-10(19-11)7-3-4-8(15)9(16)5-7/h3-6H,2,17H2,1H3
IUPAC Name
6-(3,4-difluorophenyl)-4-ethoxypteridin-2-amine
Common Name
Canonical SMILES (Daylight)
CCOC1=[N]=[C](=[N]=[C]2=[N]=[CH]=[C](=[N]=C12)c1ccc(c(c1)F)F)N
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249484
ChEMBL ID 1642045
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:44:17 (hh:mm:ss)

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Calculated Solvation Free Energy

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