C13H11F4N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9KWW
FormulaC13H11F4N5
IUPAC InChI Key
GHQDVBBYFXXXJO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12F4N5/c1-6(2)18-10-11-20-21-12(13(15,16)17)22(11)9-5-7(14)3-4-8(9)19-10/h3-6,9,18H,1-2H3
IUPAC Name
8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[3,4-c]quinoxalin-4-amine
Common Name
Canonical SMILES (Daylight)
CC(NC1=[N]=[C]2=CC=C(C=C2n2c1nnc2C(F)(F)F)F)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230911
ChEMBL ID 442176
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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, 13:37:12 (hh:mm:ss)

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