C17H18ClN3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AVNT
FormulaC17H18ClN3S
IUPAC InChI Key
YDHOPXRUPYITGA-HZPDHXFCSA-N
IUPAC InChI
InChI=1S/C17H18ClN3S/c1-2-15-16(12-7-4-3-5-8-12)21(17(22)19-15)20-14-10-6-9-13(18)11-14/h3-11,15-16,20H,2H2,1H3,(H,19,22)/t15-,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]1N=C(N([C@@H]1c1ccccc1)Nc1cccc(c1)Cl)S
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164069
ChEMBL ID 39825
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time3:48:06 (hh:mm:ss)

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