C24H27N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)41WR
FormulaC24H27N5O3
IUPAC InChI Key
SFPMYYGKSBPCSM-FCHUYYIVSA-N
IUPAC InChI
InChI=1S/C24H30N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,21-22,30H,4-5,10,15H2,1-3H3,(H,31,32)/t21-,22+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H](N([C@@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1[C]1=NN=NN=1)O
Number of atoms59
Net Charge-2
Forcefieldmultiple
Molecule ID698554
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time15:24:06 (hh:mm:ss)

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