C21H14FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XVJ1
FormulaC21H14FN4O2
IUPAC InChI Key
WFAIMNUIKFJHIA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16FN4O2/c22-14-8-6-13(7-9-14)18-20(27)26(15-10-11-15)19-17(24-18)12-23-21(25-19)28-16-4-2-1-3-5-16/h1-9,15H,10-12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C1=[N]=C2CN=[C](=[N]=C2N(C1=O)C1CC1)Oc1ccccc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1727352
ChEMBL ID 1496752
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time13:39:07 (hh:mm:ss)

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