C18H25N5O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FXEM
FormulaC18H25N5O7
IUPAC InChI Key
ZCSQMTWLMAQPDC-KWBADKCTSA-N
IUPAC InChI
InChI=1S/C18H25N5O7/c1-9(16(26)19-4)21-18(28)13(22-17(27)10(2)20-11(3)24)7-12-5-6-15(25)14(8-12)23(29)30/h5-6,8-10,13,25H,7H2,1-4H3,(H,19,26)(H,20,24)(H,21,28)(H,22,27)/t9-,10-,13-/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)Cc1ccc(c(c1)[N+](=O)=[O-])O)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID1210348
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time16:06:41 (hh:mm:ss)

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