C33H41N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RMJ7
FormulaC33H41N2O6
IUPAC InChI Key
QZXHMNFPFCPISB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C33H41N2O6/c1-3-16-36-18-20-38-22-24-40-28-12-8-26(9-13-28)30-6-5-7-31(32(30)33(34)35)27-10-14-29(15-11-27)41-25-23-39-21-19-37-17-4-2/h3-15H,1-2,16-25,34-35H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCOCCOCCOc1ccc(cc1)c1cccc(c1C(=[NH2])N)c1ccc(cc1)OCCOCCOCC=C
Number of atoms82
Net Charge1
Forcefieldmultiple
Molecule ID86279
Visibility Public
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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 Time0:17:45 (hh:mm:ss)

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