Phenazepam | C15H10BrClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UK0V
FormulaC15H10BrClN2O
IUPAC InChI Key
CGMJQQJSWIRRRL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
IUPAC Name
7-bromo-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Common NamePhenazepam
Canonical SMILES (Daylight)
O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccc1Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID168434
ChemSpider ID36657
ChEMBL ID 1709464
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:04:23 (hh:mm:ss)

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