C18H15FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZA93
FormulaC18H15FN4O2
IUPAC InChI Key
IOPCCXFRUVDLQU-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H15FN4O2/c1-10-15(18(24)22-12-6-4-11(19)5-7-12)16(14-3-2-8-25-14)13-9-20-23-17(13)21-10/h2-9,16H,1H3,(H,22,24)(H2,20,21,23)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)NC(=O)C1=C(C)Nc2c([C@H]1c1ccco1)c[nH]n2
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182221
ChEMBL ID 1277199
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:10:32 (hh:mm:ss)

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