Phenolphthalein | C20H14O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UORD
FormulaC20H14O4
IUPAC InChI Key
KJFMBFZCATUALV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
IUPAC Name
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
Common NamePhenolphthalein
Canonical SMILES (Daylight)
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID328936
ChemSpider ID4600
ChEMBL ID 63857
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time2 days, 21:55:32 (hh:mm:ss)

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Calculated Solvation Free Energy

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