C15H13BrFNO4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TKOU
FormulaC15H13BrFNO4S
IUPAC InChI Key
PKFRJISEUHGODA-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C15H13BrFNO4S/c1-7-12(15(19)20)13(8-2-3-10(17)9(16)6-8)14-11(18-7)4-5-23(14,21)22/h2-3,6,13,18H,4-5H2,1H3,(H,19,20)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C(C(=O)O)[C@H](C2=C(N1)CCS2(=O)=O)c1ccc(c(c1)Br)F
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID354244
ChEMBL ID 109159
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 Time1 day, 13:26:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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