C19H17O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EJUD
FormulaC19H17O6S
IUPAC InChI Key
SCVHEHBIWQGPBP-AREMUKBSSA-N
IUPAC InChI
InChI=1S/C19H18O6S/c1-3-4-7-24-16-10-12(26(2)23)9-14-17(20)13-8-11(19(21)22)5-6-15(13)25-18(14)16/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,22)/t26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOc1cc(cc2c1oc1ccc(cc1c2=O)C(=O)O)[S@](=O)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1825351
ChEMBL ID 3251995
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:34:05 (hh:mm:ss)

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