C18H22FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3OT4
FormulaC18H22FNO2
IUPAC InChI Key
BXMPBRCWWSWXFY-QILLFSRXSA-N
IUPAC InChI
InChI=1S/C18H22FNO2/c19-8-10-20-9-7-18-6-2-1-3-14(18)16(20)17(22)13-5-4-12(21)11-15(13)18/h4-5,11,14,16,21H,1-3,6-10H2/t14-,16-,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCN1CC[C@@]23[C@H]([C@H]1C(=O)c1c3cc(cc1)O)CCCC2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769320
ChEMBL ID 48816
Visibility Public
Molecule Tags

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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 Time1:42:22 (hh:mm:ss)

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