(7-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)aceticacid | C17H14O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HMMB
FormulaC17H14O4
IUPAC InChI Key
DEODSEYJERVRIF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14O4/c18-13-5-4-11-2-3-12-7-10(8-16(19)20)1-6-14(12)17(21)15(11)9-13/h1,4-7,9,18H,2-3,8H2,(H,19,20)
IUPAC Name
Common Name(7-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)aceticacid
Canonical SMILES (Daylight)
OC(=O)Cc1cc2c(cc1)C(=O)c1c(ccc(c1)O)CC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307230
ChemSpider ID23167255
ChEMBL ID 538917
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 21:48:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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