C17H19BrNO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QCMP
FormulaC17H19BrNO6
IUPAC InChI Key
CBUNJFNIENVSPB-HLUFSKSISA-N
IUPAC InChI
InChI=1S/C17H19BrNO6/c1-19-3-2-17(22)14(18)12(20)13-11(15(17)19)7-4-9-10(24-6-23-9)5-8(7)16(21)25-13/h4-5,11-15,19-20,22H,2-3,6H2,1H3/t11-,12-,13+,14-,15+,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CC[C@]2([C@@H]1[C@H]1[C@H](OC(=O)c3c1cc1OCOc1c3)[C@H]([C@H]2Br)O)O
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1748873
ChEMBL ID 2377314
Visibility Public
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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:26:27 (hh:mm:ss)

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