C26H30N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1I3Z
FormulaC26H30N4O3
IUPAC InChI Key
ABGLJBRIRSJBID-PKTZIBPZSA-N
IUPAC InChI
InChI=1S/C26H31N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18,27-28H2,1H3,(H,29,31)/t22-,23+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H](/N=C(\O)/C[C@H]1CCCN(C(=[NH2])N)C1)Cc1ccc(C#Cc2ccccc2)cc1
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID313910
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:39 (hh:mm:ss)

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