Triethanolamine | C6H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XVMI
FormulaC6H15NO3
IUPAC InChI Key
GSEJCLTVZPLZKY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
IUPAC Name
2-(bis(2-hydroxyethynyl)amino)ethynol 2-(bis(2-hydroxyethyl)amino)ethanol
Common NameTriethanolamine
Canonical SMILES (Daylight)
OCCN(CCO)CCO
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID946593
ChemSpider ID13835630
ChEMBL ID 446061
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:34:02 (hh:mm:ss)

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