C18H14ClF5N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WIGS
FormulaC18H14ClF5N4O2
IUPAC InChI Key
OGJIFLGBZGLNLI-DLBZAZTESA-N
IUPAC InChI
InChI=1S/C18H14ClF5N4O2/c1-16(17(21,18(22,23)24)30-8-14(25)28-16)11-6-10(3-4-12(11)20)27-15(29)13-5-2-9(19)7-26-13/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16-,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=CC=[C](=[N]=C1)C(=O)Nc1ccc(c(c1)[C@]1(C)N=C(N)CO[C@@]1(F)C(F)(F)F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825393
ChEMBL ID 3261073
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:44:24 (hh:mm:ss)

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