C16H32N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G769
FormulaC16H32N7O4
IUPAC InChI Key
HBDRHXVJELZYOK-JBLDHEPKSA-N
IUPAC InChI
InChI=1S/C16H32N7O4/c1-9(13(25)19-4)22-15(27)12(7-5-6-8-20-16(17)18)23-14(26)10(2)21-11(3)24/h9-10,12,20H,5-8,17-18H2,1-4H3,(H,19,25)(H,21,24)(H,22,27)(H,23,26)/t9-,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)CCCCNC(=[NH2])N)C
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID1210762
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 Time3 days, 18:20:42 (hh:mm:ss)

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