C10H24N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ITT0
FormulaC10H24N6O2
IUPAC InChI Key
XXPAJMWDFFLPQM-BQBZGAKWSA-N
IUPAC InChI
InChI=1S/C10H24N6O2/c1-6(8(17)14-2)16-9(18)7(11)4-3-5-15-10(12)13/h6-7,15H,3-5,12-13H2,1-2,11H3,(H,14,17)(H,16,18)/t6-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)NC)NC(=O)[C@@H]([NH3+])CCCNC(=[NH2])[NH2+]
Number of atoms42
Net Charge2
Forcefieldmultiple
Molecule ID1187010
Visibility Public
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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 Time1:48:12 (hh:mm:ss)

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