C14H28N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)29G1
FormulaC14H28N7O4
IUPAC InChI Key
DFLXVYSKTAALDK-OYNCUSHFSA-N
IUPAC InChI
InChI=1S/C14H28N7O4/c1-7(11(23)17-4)20-13(25)10(5-6-18-14(15)16)21-12(24)8(2)19-9(3)22/h7-8,10,18H,5-6,15-16H2,1-4H3,(H,17,23)(H,19,22)(H,20,25)(H,21,24)/t7-,8-,10+/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)CCNC(=[NH2])N)C
Number of atoms53
Net Charge1
Forcefieldmultiple
Molecule ID1210789
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 0:10:39 (hh:mm:ss)

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