C18H19BrN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KMG6
FormulaC18H19BrN2O3
IUPAC InChI Key
WEAKHMUNEQPWFR-NUMJRFHMSA-N
IUPAC InChI
InChI=1S/C18H19BrN2O3/c19-12-3-5-13(6-4-12)20-14(22)7-8-21-17(23)15-10-1-2-11(9-10)16(15)18(21)24/h3-6,10-11,15-16H,1-2,7-9H2,(H,20,22)/t10-,11+,15+,16-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)Br)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]2CC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727312
ChEMBL ID 1495994
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time22:14:24 (hh:mm:ss)

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