C14H21NO7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5V2Y
FormulaC14H21NO7
IUPAC InChI Key
DVBMFKSDNJTEEI-XKYMMBCBSA-N
IUPAC InChI
InChI=1S/C14H21NO7/c1-6(16)15(7-2-4-9(17)13(21)11(7)19)8-3-5-10(18)14(22)12(8)20/h2-5,7-14,17-22H,1H3/t7-,8-,9+,10+,11+,12+,13+,14+/m0/s1
IUPAC Name
N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxy-1-cyclohex-2-enyl]acetamide
Common Name
Canonical SMILES (Daylight)
O[C@H]1[C@H](O)[C@H](O)C=C[C@@H]1N([C@H]1C=C[C@H]([C@H]([C@@H]1O)O)O)C(=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755173
ChEMBL ID 3358663
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:25:42 (hh:mm:ss)

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