6-{3-[(3s,5s,7s)-Adamantan-1-yl]-4-hydroxyphenyl-2-naphthoicacid | C27H26O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RJGZ
FormulaC27H26O3
IUPAC InChI Key
LDGIHZJOIQSHPB-HYVKCOOLSA-N
IUPAC InChI
InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)/t16-,17+,18-,27-
IUPAC Name
6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid
Common Name6-{3-[(3s,5s,7s)-Adamantan-1-yl]-4-hydroxyphenyl-2-naphthoicacid
Canonical SMILES (Daylight)
Oc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID30837
ChemSpider ID29365234
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:11:13 (hh:mm:ss)

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