C17H21N5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LMX2
FormulaC17H21N5S
IUPAC InChI Key
LAQZYTXMCZQREZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N5S/c1-3-21-8-10-22(11-9-21)17-18-12(2)15-16(20-17)23-14-7-5-4-6-13(14)19-15/h4-7,19H,3,8-11H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1CCN(CC1)[C]1=[N]=[C](=C2C(=[N]=1)Sc1c(N2)cccc1)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1778632
ChEMBL ID 226300
Visibility Public
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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 Time3:34:22 (hh:mm:ss)

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