C20H25NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5FND
FormulaC20H25NO3
IUPAC InChI Key
QEMSVZNTSXPFJA-HNAYVOBHSA-N
IUPAC InChI
InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1
IUPAC Name
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)c1ccccc1)C)O
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID517049
ChEMBL ID 17350
Clinial Phase (ChEMBL) 2
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time5 days, 1:37:54 (hh:mm:ss)

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