C23H18ClF2N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)56CM
FormulaC23H18ClF2N3O3S
IUPAC InChI Key
IHQQCOIWRXLQHB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H19ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,16,28-29H,2,9H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2=[N]=C[C@H](C=c12)c1ccc(cc1)Cl)F
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID313715
ChEMBL ID 1229517
Clinial Phase (ChEMBL) 4
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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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 Time34 days, 22:59:59 (hh:mm:ss)

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