C18H23FN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DFRQ
FormulaC18H23FN2O3
IUPAC InChI Key
BIQBICYDGFJNTD-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H23FN2O3/c19-14-6-7-15-13(10-14)11-16(24-15)18(23)21-9-8-20-17(22)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2,(H,20,22)(H,21,23)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1Cc2c(O1)ccc(c2)F)NCCNC(=O)C1CCCCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031214
ChEMBL ID 3458569
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:00:24 (hh:mm:ss)

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