C10H22N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ORDI
FormulaC10H22N3O2
IUPAC InChI Key
PPTHSZSQTKMWSN-FXQIFTODSA-N
IUPAC InChI
InChI=1S/C10H22N3O2/c1-5-6(2)8(11)10(15)13-7(3)9(14)12-4/h6-8H,5H2,1-4,11H3,(H,12,14)(H,13,15)/t6-,7-,8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NC)C)[NH3+])C
Number of atoms37
Net Charge1
Forcefieldmultiple
Molecule ID1190783
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 Time6:09:38 (hh:mm:ss)

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