C17H25N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S8HF
FormulaC17H25N5O4
IUPAC InChI Key
XLEJTJVUJQIAOA-IVDDLPAQSA-N
IUPAC InChI
InChI=1S/C17H26N5O4/c1-10(15(24)18-4)21-17(26)14(8-13-6-5-7-19-9-13)22-16(25)11(2)20-12(3)23/h5-7,9-11,13-14H,8H2,1-4H3,(H,18,24)(H,20,23)(H,21,26)(H,22,25)/t10-,11-,13?,14+/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]1C=CC=[N]=C1)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1210798
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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Current Processing StateCompleted
Total Processing Time4 days, 0:55:40 (hh:mm:ss)

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