C16H17NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XTQ0
FormulaC16H17NO6
IUPAC InChI Key
HHZXWDABKKCKAU-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C16H17NO6/c1-8(18)23-7-9-13-15(11(20)6-12(22-2)16(13)21)17-5-3-4-10(19)14(9)17/h6,10,19H,3-5,7H2,1-2H3/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC(=O)c2c(C1=O)c(COC(=O)C)c1n2CCC[C@H]1O
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164166
ChEMBL ID 44563
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time2:38:19 (hh:mm:ss)

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