C24H21F2NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SVIJ
FormulaC24H21F2NO3
IUPAC InChI Key
OLNTVTPDXPETLC-VABKMULXSA-N
IUPAC InChI
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22-,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)[C@H]1[C@H](CC[C@@H](c2ccc(cc2)F)O)C(=O)N1c1ccc(cc1)F
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID36000
ChemSpider ID48061793
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 Time0:10:07 (hh:mm:ss)

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