C23H18N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2FKV
FormulaC23H18N4O
IUPAC InChI Key
CNUWRYSINSEDMS-GOTSBHOMSA-N
IUPAC InChI
InChI=1S/C23H18N4O/c24-27-23-18-12-4-8-14-6-2-10-16(20(14)18)21(28)15-9-1-5-13-7-3-11-17(19(13)15)22(25-23)26-27/h1-12,22-23,25-26H,24H2/t22-,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2cccc3c2c(ccc3)[C@H]2N[C@H](c3c4c1cccc4ccc3)N(N2)N
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID2051253
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time5:24:52 (hh:mm:ss)

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