C32H22N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BORO
FormulaC32H22N2O4
IUPAC InChI Key
NHPGWBYTWICISF-WMPKNSHKSA-N
IUPAC InChI
InChI=1S/C32H22N2O4/c35-29-21-11-13-23-28-24(32(38)34(31(23)37)26-16-10-18-6-2-4-8-20(18)26)14-12-22(27(21)28)30(36)33(29)25-15-9-17-5-1-3-7-19(17)25/h1-8,11-14,25-26H,9-10,15-16H2/t25-,26+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1c2ccc3c4c2c(c(=O)n1[C@@H]1CCc2c1cccc2)ccc4c(=O)n(c3=O)[C@H]1CCc2c1cccc2
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID350681
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 Time0:10:18 (hh:mm:ss)

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