C16H15N6O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZZW0
FormulaC16H15N6O3S
IUPAC InChI Key
IVPBTJRYRZDPGC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N6O3S/c1-10(23)20-21-14(24)8-26-16-13-7-19-22(15(13)17-9-18-16)11-3-5-12(25-2)6-4-11/h3-7,13H,8-9H2,1-2H3,(H,20,23)(H,21,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)N1N=C[C@H]2C1=NCN=C2SCC(=O)NNC(=O)C
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1575451
ChEMBL ID 1374547
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 Time2:49:26 (hh:mm:ss)

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