C14H23N4O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BIAM
FormulaC14H23N4O7
IUPAC InChI Key
NIKDSFAPEXFWRV-YIKMNZTOSA-N
IUPAC InChI
InChI=1S/C14H24N4O7/c1-6(11(21)15-4)17-13(23)9(5-10(20)14(24)25)18-12(22)7(2)16-8(3)19/h6-7,9-10,20H,5H2,1-4H3,(H,15,21)(H,16,19)(H,17,23)(H,18,22)(H,24,25)/t6-,7-,9-,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)C[C@@H](C(=O)O)O)C
Number of atoms48
Net Charge-1
Forcefieldmultiple
Molecule ID1210346
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time14:46:32 (hh:mm:ss)

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