Adapalene | C28H28O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M7YZ
FormulaC28H28O3
IUPAC InChI Key
LZCDAPDGXCYOEH-AADAIPAGSA-N
IUPAC InChI
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/t17-,18+,19-,28-
IUPAC Name
6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
Common NameAdapalene
Canonical SMILES (Daylight)
COc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID1636502
ChemSpider ID21395720
ChEMBL ID 1265
Clinial Phase (ChEMBL) 4
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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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 Time0:04:20 (hh:mm:ss)

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