5-Hydroxy-8-[(1R)-1-hydroxy-2-{[2-methyl-1-(2-methylphenyl)-2-propanyl]aminoethyl]-2H-1,4-benzoxazin-3(4H)-one | C21H26N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)85L5
FormulaC21H26N2O4
IUPAC InChI Key
NWQXBEWHTDRJIP-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1
IUPAC Name
Common Name5-Hydroxy-8-[(1R)-1-hydroxy-2-{[2-methyl-1-(2-methylphenyl)-2-propanyl]aminoethyl]-2H-1,4-benzoxazin-3(4H)-one
Canonical SMILES (Daylight)
O=C1COc2c(N1)c(O)ccc2[C@H](CNC(Cc1ccccc1C)(C)C)O
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID31801
ChemSpider ID26328425
PDB hetId P0G
Visibility Public
Molecule Tags

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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
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Data

Current Processing StateCompleted
Total Processing Time0:13:09 (hh:mm:ss)

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