C17H12ClF7N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OV9I
FormulaC17H12ClF7N2O2
IUPAC InChI Key
OOEABJDRXFVFAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12ClF7N2O2/c18-12-8-11(6-7-13(12)19)26-15(16(20,21)22,17(23,24)25)27-14(28)29-9-10-4-2-1-3-5-10/h1-8,26H,9H2,(H,27,28)
IUPAC Name
phenylmethyl N-[2-[(3-chloro-4-fluorophenyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
Common Name
Canonical SMILES (Daylight)
O=C(NC(C(F)(F)F)(C(F)(F)F)Nc1ccc(c(c1)Cl)F)OCc1ccccc1
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273247
ChEMBL ID 1984988
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time3:22:25 (hh:mm:ss)

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