C16H25N4O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)12XM
FormulaC16H25N4O7
IUPAC InChI Key
KMLFTXZXPYNHII-ATZCPNFKSA-N
IUPAC InChI
InChI=1S/C16H26N4O7/c1-8(13(23)17-4)19-15(25)11(6-5-7-12(22)16(26)27)20-14(24)9(2)18-10(3)21/h8-9,11H,5-7H2,1-4H3,(H,17,23)(H,18,21)(H,19,25)(H,20,24)(H,26,27)/t8-,9-,11+/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)CCCC(=O)C(=O)O)C
Number of atoms52
Net Charge-1
Forcefieldmultiple
Molecule ID1210785
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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, 23:30:31 (hh:mm:ss)

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