C18H18N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KQQ4
FormulaC18H18N4O3S
IUPAC InChI Key
RGYNBVBOSGGXCK-SRZZPIQSSA-N
IUPAC InChI
InChI=1S/C18H18N4O3S/c1-11(12-7-8-15(23)16(9-12)25-2)21-22-17(24)10-26-18-19-13-5-3-4-6-14(13)20-18/h3-9,19,23H,10H2,1-2H3,(H,22,24)/b21-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O)/C(=N/NC(=O)CSC1=[N]=[C]2=CC=CC=C2N1)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823607
ChEMBL ID 3189758
Visibility Public
Molecule Tags

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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 Time3:54:40 (hh:mm:ss)

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