C19H13FN6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)23YF
FormulaC19H13FN6O2
IUPAC InChI Key
VDPKLKIVXXCJRO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16FN6O2/c1-28-10-16(27)25-19-24-15-7-11(12-5-13(20)9-21-8-12)6-14(17(15)26-19)18-22-3-2-4-23-18/h2-5,7-9,26H,6,10H2,1H3,(H,25,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCC(=O)NC1=[N]=C2C(=C(CC(=C2)c2cncc(c2)F)[C]2=NC=CC=[N]=2)N1
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1755118
ChEMBL ID 3356996
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time3:34:29 (hh:mm:ss)

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