C15H22N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C40U
FormulaC15H22N4O3
IUPAC InChI Key
YQDHCCVUYCIGSW-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1
IUPAC Name
ethyl (2S)-2-(benzoylamino)-5-(diaminomethylideneamino)pentanoate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)[C@@H](NC(=O)c1ccccc1)CCCN=C(N)N
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID363326
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time13:02:10 (hh:mm:ss)

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