C35H33N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_WYF
FormulaC35H33N4O2S
IUPAC InChI Key
UEFNHQWXYLYEHD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C35H34N4O2S/c1-39(2)22-35(40)36-21-30-33(9-6-10-34(30)42-29-14-11-23-7-4-5-8-24(23)20-29)37-27-12-15-31-25(18-27)17-26-19-28(41-3)13-16-32(26)38-31/h4-20,26,37,39H,21-22H2,1-3H3,(H,36,40)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=C[C@H]2C(=[N]=c3c(=C2)cc(cc3)Nc2cccc(c2CNC(=O)C[NH](C)C)Sc2ccc3c(c2)cccc3)C=C1
Number of atoms75
Net Charge1
Forcefieldmultiple
Molecule ID19383
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 Time0:19:08 (hh:mm:ss)

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