C6H13N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VJGW
FormulaC6H13N2O2
IUPAC InChI Key
KDXKERNSBIXSRK-RXMQYKEDSA-N
IUPAC InChI
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
IUPAC Name
(2R)-2,6-diaminohexanoic acid
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](C(=O)O)N
Number of atoms23
Net Charge-1
Forcefieldmultiple
Molecule ID1249881
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 Time0:48:09 (hh:mm:ss)

Other conformers for this molecule (1-4 of 4)

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Compare All Topologies (4)RMSD Matrix (4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
1249881 C6H13N2O2 (2R)-2,6-diaminohexa ... 23 -1 ATB 0.000 Compare with
1249882 C6H13N2O2 (2R)-2,6-diaminohexa ... 23 -1 ATB 0.000 Compare with
1249883 C6H13N2O2 (2R)-2,6-diaminohexa ... 23 -1 ATB 0.000 Compare with
1249884 C6H13N2O2 (2R)-2,6-diaminohexa ... 23 -1 ATB 0.000 Compare with
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Similar compounds (1-6 of 6)

Molid > Formula  Iupac  Atoms  Charge  Curation 
26734 C6H14N2O2 (2R)-2,6-diaminohexa ... 24 0 ATB
32640 C6H14N2O2 (2R)-2,6-diaminohexa ... 24 0 ATB
64897 C6H14N2O2 (2R)-2,6-diaminohexa ... 24 0 ATB
1249882 C6H13N2O2 (2R)-2,6-diaminohexa ... 23 -1 ATB
1249883 C6H13N2O2 (2R)-2,6-diaminohexa ... 23 -1 ATB
1249884 C6H13N2O2 (2R)-2,6-diaminohexa ... 23 -1 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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