3-[(3aR,7aS)-5-Chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzoicacid | C15H11ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PDE6
FormulaC15H11ClNO4
IUPAC InChI Key
DVZAXOPJQHOGRB-NWDGAFQWSA-N
IUPAC InChI
InChI=1S/C15H12ClNO4/c16-9-4-5-11-12(7-9)14(19)17(13(11)18)10-3-1-2-8(6-10)15(20)21/h1-4,6,11-12H,5,7H2,(H,20,21)/t11-,12+/m0/s1
IUPAC Name
3-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
Common Name3-[(3aR,7aS)-5-Chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzoicacid
Canonical SMILES (Daylight)
ClC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)c1cccc(c1)C(=O)O
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID248157
ChemSpider ID775171
ChEMBL ID 1578456
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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