C19H14F2N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)569E
FormulaC19H14F2N2O4S
IUPAC InChI Key
DCVHYNSHLQSRSO-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C19H14F2N2O4S/c20-12-6-8-18(15(21)9-12)28(25,26)23-22-19(24)17-10-14-13-4-2-1-3-11(13)5-7-16(14)27-17/h1-9,17,23H,10H2,(H,22,24)/t17-/m0/s1
IUPAC Name
(2S)-N'-(2,4-difluorophenyl)sulfonyl-1,2-dihydrobenzo[e][1]benzoxole-2-carbohydrazide
Common Name
Canonical SMILES (Daylight)
Fc1ccc(c(c1)F)S(=O)(=O)NNC(=O)[C@H]1Oc2c(C1)c1ccccc1cc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572439
ChEMBL ID 1306402
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 Time3:48:07 (hh:mm:ss)

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