C12H10N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UU72
FormulaC12H10N2OS
IUPAC InChI Key
BBICLIVDDNDXSN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H11N2OS/c1-6-10(15)8-5-3-2-4-7(8)9-11(6)16-12(13)14-9/h2-5,11,15H,13H2,1H3
IUPAC Name
2-amino-4-methylbenzo[e][1,3]benzothiazol-5-ol
Common Name
Canonical SMILES (Daylight)
CC1=C(O)c2ccccc2[C]2=C1SC(=[N]=2)N
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID106144
ChEMBL ID 1181187
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 21:12:24 (hh:mm:ss)

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