C42H52N8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A4C
FormulaC42H52N8O2
IUPAC InChI Key
XEOVPTDJNZWUOJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C42H54N8O2/c1-49(2)27-25-45-41(51)33-19-13-17-31-37(29-15-7-9-21-35(29)47-39(31)33)43-23-11-5-6-12-24-44-38-30-16-8-10-22-36(30)48-40-32(38)18-14-20-34(40)42(52)46-26-28-50(3)4/h7-10,13-22,29,32,43-44,49-50H,5-6,11-12,23-28H2,1-4H3,(H,45,51)(H,46,52)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH+](CCNC(=O)C1=CC=C[C@@H]2C1=[N]=c1ccccc1=C2NCCCCCCNC1=c2cccc(c2=[N]=C2[C@H]1C=CC=C2)C(=O)NCC[NH+](C)C)C
Number of atoms104
Net Charge2
Forcefieldmultiple
Molecule ID12304
PDB hetId A4C
Visibility Public
Molecule Tags

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 Time0:29:29 (hh:mm:ss)

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