C13H26N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P71I
FormulaC13H26N7O4
IUPAC InChI Key
RXGNBTGMPBWZGK-ZKWXMUAHSA-N
IUPAC InChI
InChI=1S/C13H26N7O4/c1-6(10(22)16-4)19-12(24)9(5-17-13(14)15)20-11(23)7(2)18-8(3)21/h6-7,9,17H,5,14-15H2,1-4H3,(H,16,22)(H,18,21)(H,19,24)(H,20,23)/t6-,7-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CNC(=[NH2])N)C
Number of atoms50
Net Charge1
Forcefieldmultiple
Molecule ID1210426
Visibility Public
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Format

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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 day, 13:20:07 (hh:mm:ss)

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