C42H64N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L2TK
FormulaC42H64N4O4
IUPAC InChI Key
SDJPMKZUNFUZPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C42H64N4O4/c1-5-45(33-35-22-21-24-37(30-35)49-3)28-19-13-9-7-11-17-26-43-38-31-41(48)39(32-40(38)47)44-27-18-12-8-10-14-20-29-46(6-2)34-36-23-15-16-25-42(36)50-4/h15-16,21-25,30-32,43-44H,5-14,17-20,26-29,33-34H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(cccc1)CN(CCCCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCCCN(CC)Cc1cccc(c1)OC)CC
Number of atoms114
Net Charge0
Forcefieldmultiple
Molecule ID329665
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 Time0:06:08 (hh:mm:ss)

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