C24H14N8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YHNZ
FormulaC24H14N8
IUPAC InChI Key
WZTBVZWQQOHMHB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H18N8/c1-2-30-9-10-4-25-15-7-29-14-6-28-13-3-11-5-26-16-8-27-12(1)20-22(16)31(11)24-19(13)17(14)18(15)21(10)32(24)23(20)30/h1-8,17,22-23,25-29H,9H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=CC2=C3[C@H]4N1Cc1c[nH]c5c6c1n4c1n4[C@@H]3C(=CN2)NC=c4cc2c1[C@H]6c([nH]c5)c[nH]2
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID719202
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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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:14:08 (hh:mm:ss)

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