C16H29N5O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7GG0
FormulaC16H29N5O8
IUPAC InChI Key
RZESKRXOCXWCFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)
IUPAC Name
2-[bis[2-[carboxymethyl-(2-methylamino-2-oxoethyl)amino]ethyl]amino]acetic acid
Common Name
Canonical SMILES (Daylight)
CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568859
ChEMBL ID 106971
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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Topology History

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 Time4 days, 11:43:20 (hh:mm:ss)

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