C15H29N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OXU1
FormulaC15H29N7O4
IUPAC InChI Key
UHKYJTYSGGBVMI-QXEWZRGKSA-N
IUPAC InChI
InChI=1S/C15H30N7O4/c1-8(12(24)18-4)21-14(26)11(6-5-7-19-15(16)17)22-13(25)9(2)20-10(3)23/h8-9,11,19H,5-7,16-17H2,1-4H3,(H,18,24)(H,20,23)(H,21,26)(H,22,25)/t8-,9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=[NH2])N)C(=O)N[C@@H](C)C(=O)NC)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID307267
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 Time6 days, 7:28:15 (hh:mm:ss)

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