C19H18N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CPHI
FormulaC19H18N4O3
IUPAC InChI Key
QWLYOMAXILCPFL-KVVJQUGZSA-N
IUPAC InChI
InChI=1S/C19H18N4O3/c1-13(17-8-4-10-25-17)20-22-16-7-3-6-15(12-16)19(24)23-21-14(2)18-9-5-11-26-18/h3-12,22H,1-2H3,(H,23,24)/b20-13+,21-14+
IUPAC Name
N-(1-furan-2-ylethylideneamino)-3-((2E)-2-(1-furan-2-ylethylidene)hydrazinyl)benzamide N-(1-furan-2-ylethylideneamino)-3-(2-(1-furan-2-ylethylidene)hydrazinyl)benzamide
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc(c1)N/N=C(/c1ccco1)\C)N/N=C(/c1ccco1)\C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823651
ChEMBL ID 3190686
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time4:15:47 (hh:mm:ss)

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