C18H12F3N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6YBV
FormulaC18H12F3N5O4
IUPAC InChI Key
ZRUHYOJERYNOHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H12F3N5O4/c1-2-30-17(29)14-23-15-16(28)22-11-5-10(18(19,20)21)12(6-13(11)26(15)24-14)25-4-3-9(7-25)8-27/h3-8,28H,2H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)[C]1=NN2C(=[N]=1)C(=[N]=[C]1=CC(=C(C=C21)n1ccc(c1)C=O)C(F)(F)F)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402204
ChEMBL ID 93076
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:13:23 (hh:mm:ss)

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