C23H29N6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZI0A
FormulaC23H29N6O2S
IUPAC InChI Key
ATLWCONUCRMIBG-QAQDUYKDSA-N
IUPAC InChI
InChI=1S/C23H29N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,16-17,27H,8-11,13-15H2,1H3,(H2,24,25,26,31)/t16-,17-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCN(CC1)[C@@H]1C=C[C@H](C=C1)C(=O)Nc1n[nH]c2c1CN(C2)C(=O)Cc1cccs1
Number of atoms61
Net Charge1
Forcefieldmultiple
Molecule ID364784
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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Topology History

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 Time0:08:09 (hh:mm:ss)

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