C20H15FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SEOS
FormulaC20H15FN2O4
IUPAC InChI Key
NHQHKGQJBNBMSV-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C20H15FN2O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@]1(O)C(=O)OCc2c1cc1C3=[N]=[C]4=CC=CC(=C4C=C3Cn1c2=O)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402158
ChEMBL ID 90413
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:28:23 (hh:mm:ss)

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