C14H17BF5N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8S4H
FormulaC14H17BF5N2O2S
IUPAC InChI Key
LRUOEAVLBHTYIK-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C14H17BF5N2O2S/c1-8(23)22-12(14(24)21-2)4-3-5-25-13-10(16)6-9(7-11(13)17)15(18,19)20/h6-7,12H,3-5H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)C)CCCSc1c(F)cc(cc1F)[B-](F)(F)F
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID568924
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time9:23:11 (hh:mm:ss)

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