C14H24N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TKSX
FormulaC14H24N2O7
IUPAC InChI Key
UNFWWIHTNXNPBV-AJNHTVRPSA-N
IUPAC InChI
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7+,8+,9+,10+,11+,12+,13+,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C@H]1[C@@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@]3(O[C@@H]2[C@@H]([C@@H]1O)NC)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016740
ChEMBL ID 2009700
Visibility Public
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Format

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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 Time2:18:24 (hh:mm:ss)

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