C22H24ClN7O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)72JT
FormulaC22H24ClN7O2S
IUPAC InChI Key
SOGKXDAPLGJKOA-MNNMKWMVSA-N
IUPAC InChI
InChI=1S/C22H27ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-6,8,11,13,17-19,27H,7,9-10,12H2,1-2H3,(H,25,26)(H,28,32)/t17?,18-,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CCN1CCN(C=C1)[C@H]1C[C@H](NC2=[N]=C[C@H](S2)C(=O)Nc2c(C)cccc2Cl)N=C(N1)C
Number of atoms57
Net Charge-2
Forcefieldmultiple
Molecule ID700345
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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Data

Current Processing StateCompleted
Total Processing Time15:49:07 (hh:mm:ss)

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