C18H16BrFN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6RH5
FormulaC18H16BrFN4O3
IUPAC InChI Key
YOQGROFJYQLANF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16BrFN4O3/c19-11-5-6-13(12(20)9-11)22-16(25)7-8-21-18(27)24-10-17(26)23-14-3-1-2-4-15(14)24/h1-6,9H,7-8,10H2,(H,21,27)(H,22,25)(H,23,26)
IUPAC Name
N-[3-[(4-bromo-2-fluorophenyl)amino]-3-oxopropyl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1F)Br)CCNC(=O)N1CC(=O)Nc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734409
ChEMBL ID 1704536
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time3:24:42 (hh:mm:ss)

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