(2R)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-4-(4-hydroxyphenyl)-2-butanaminium | C18H24NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W2P1
FormulaC18H24NO3
IUPAC InChI Key
LLNPECMVLUFCBW-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C18H24NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,20-22H,2-3,10-11,19H2,1H3/t13-/m1/s1
IUPAC Name
2-(3,4-dihydroxyphenyl)ethyl-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium
Common Name(2R)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-4-(4-hydroxyphenyl)-2-butanaminium
Canonical SMILES (Daylight)
Oc1ccc(cc1)CC[C@H]([NH2+]CCc1ccc(c(c1)O)O)C
Number of atoms46
Net Charge1
Forcefieldmultiple
Molecule ID581840
ChemSpider ID5294210
Clinical Phase (ChEMBL) 4
PDB hetId Y00
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time7 days, 18:34:46 (hh:mm:ss)

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