C15H21N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YS8J
FormulaC15H21N4O2
IUPAC InChI Key
NYHTUSYEVHJNOE-CABZTGNLSA-N
IUPAC InChI
InChI=1S/C15H21N4O2/c1-9(14(20)17-2)19-15(21)12(16)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,18H,7H2,1-2,16H3,(H,17,20)(H,19,21)/t9-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+])C
Number of atoms42
Net Charge1
Forcefieldmultiple
Molecule ID1193116
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6:16:11 (hh:mm:ss)

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