Brotizolam | C15H10BrClN4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P56Q
FormulaC15H10BrClN4S
IUPAC InChI Key
UMSGKTJDUHERQW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
IUPAC Name
Common NameBrotizolam
Canonical SMILES (Daylight)
Brc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID199449
ChemSpider ID2357
ChEMBL ID 32479
Clinical Phase (ChEMBL) 4
Visibility Public
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Molecular Dynamics (MD) Files

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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 Time34 days, 22:59:59 (hh:mm:ss)

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