C18H19NO5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UE9X
FormulaC18H19NO5S
IUPAC InChI Key
ZGWIOFHKEXLJPC-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C18H19NO5S/c1-12(2)17(18(21)22)19-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-20)4-6-14/h3-12,17,19H,1-2H3,(H,21,22)/t17-/m0/s1
IUPAC Name
(2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
Common Name
Canonical SMILES (Daylight)
O=Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769091
ChEMBL ID 46830
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 Time3:12:23 (hh:mm:ss)

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