C17H29N6O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NPP
FormulaC17H29N6O5
IUPAC InChI Key
AGDAWBLZXBIBTR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H29N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20,28H,5-6,9-10H2,1-4,18H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CCNc1cc(NC2CC(C)(C)N(C(C2)(C)C)O)c(cc1N(=O)=O)N(=O)=O
Number of atoms57
Net Charge1
Forcefieldmultiple
Molecule ID15179
PDB hetId NPP
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time4:09:09 (hh:mm:ss)

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