C23H34N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)R1EI
FormulaC23H34N5O3
IUPAC InChI Key
WJMFKWHNAJRPNJ-CUWPLCDZSA-N
IUPAC InChI
InChI=1S/C23H36N5O3/c1-15(2)11-19(25)22(30)28-21(9-5-6-10-24)23(31)27-17(14-29)12-16-13-26-20-8-4-3-7-18(16)20/h3-4,7-8,13-15,17,19,21,26H,5-6,9-12,25H2,1-2,24H3,(H,27,31)(H,28,30)/t17-,19-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CCCC[NH3+]
Number of atoms65
Net Charge-1
Forcefieldmultiple
Molecule ID598196
Visibility Public
Molecule Tags

Format

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:03:09 (hh:mm:ss)

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