Fluconazole | C13H12F2N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EM3O
FormulaC13H12F2N6O
IUPAC InChI Key
RFHAOTPXVQNOHP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
IUPAC Name
2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Common NameFluconazole
Canonical SMILES (Daylight)
Fc1ccc(c(c1)F)[C@](CN1C=[N]=[CH]=N1)(CN1C=[N]=[CH]=N1)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID277364
ChemSpider ID3248
ChEMBL ID 106
Clinical Phase (ChEMBL) 4
PDB hetId TPF
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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