C29H26N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WBPD
FormulaC29H26N4O3S
IUPAC InChI Key
QHXGECXKDXENRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H27N4O3S/c34-28(20-33-12-5-11-31-33)32-13-15-36-29-23(19-32)16-22(27-18-21-6-1-2-8-26(21)37-27)17-25(29)35-14-9-24-7-3-4-10-30-24/h1-3,5-8,10-12,16-18H,4,9,13-15,19-20H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCOc2c(C1)cc(cc2OCCC1=[N]=CCC=C1)c1cc2c(s1)cccc2)Cn1cccn1
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID364746
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 Time0:18:17 (hh:mm:ss)

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