C16H32N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YOT4
FormulaC16H32N7O4
IUPAC InChI Key
LAESXSWPRUDMNQ-GMOBBJLQSA-N
IUPAC InChI
InChI=1S/C16H32N7O4/c1-8(20-16(17)18)6-7-12(15(27)22-9(2)13(25)19-5)23-14(26)10(3)21-11(4)24/h8-10,12,20H,6-7,17-18H2,1-5H3,(H,19,25)(H,21,24)(H,22,27)(H,23,26)/t8-,9-,10-,12-/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)CC[C@@H](NC(=[NH2])N)C)C
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID1210430
Visibility Public
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Format

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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 day, 13:23:01 (hh:mm:ss)

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