C28H39ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I19M
FormulaC28H39ClN4O3
IUPAC InChI Key
IDAOCZXNLBQMPC-XZWAQREHSA-N
IUPAC InChI
InChI=1S/C28H40ClN4O3/c1-19(2)22-8-6-7-21(14-22)17-30-18-25(34)24-13-20(3)9-12-36-11-5-4-10-31-27-16-23(28(35)32-24)15-26(29)33-27/h6-8,13-15,19,24-25,30-31,34H,4-5,9-12,16-18H2,1-3H3,(H,32,35)/b20-13-/t24-,25+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C/1=C/[C@H](NC(=O)C2=CC(=[N]=C(C2)NCCCCOCC1)Cl)[C@@H](CNCc1cccc(c1)C(C)C)O
Number of atoms75
Net Charge0
Forcefieldmultiple
Molecule ID338013
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 Time0:08:40 (hh:mm:ss)

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