C15H21N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7Y1F
FormulaC15H21N3O5
IUPAC InChI Key
BUVFGFCXMDWEMI-MDZLAQPJSA-N
IUPAC InChI
InChI=1S/C15H22N3O5/c16-10(8-9-4-2-1-3-5-9)13(20)14(21)18-11(15(22)23)6-7-12(17)19/h1-5,10-11,13,20H,6-8H2,16H3,(H2,17,19)(H,18,21)(H,22,23)/t10-,11+,13+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@@H](Cc1ccccc1)[NH3]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825339
ChEMBL ID 3251683
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:44:04 (hh:mm:ss)

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