C19H20BrN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FYD2
FormulaC19H20BrN4O3
IUPAC InChI Key
VHMDSMJZMKSIRW-BUSXIPJBSA-N
IUPAC InChI
InChI=1S/C19H22BrN4O3/c20-16-13-4-2-1-3-12(13)11(7-14(16)19(26)27)5-6-24-10-23-17-15(25)8-21-9-22-18(17)24/h7,9-10,15,18,25H,1-6,8H2,(H,21,22)(H,26,27)/t15-,18?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1CN=CN[C@H]2C1=[N]=CN2CCc1cc(C(=O)O)c(c2c1CCCC2)Br
Number of atoms47
Net Charge-1
Forcefieldmultiple
Molecule ID2048676
ChEMBL ID 346040
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 Time3:02:25 (hh:mm:ss)

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