C24H31N7O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7KGR
FormulaC24H31N7O4
IUPAC InChI Key
AAWTVCMWHVENBY-DEOSSOPVSA-N
IUPAC InChI
InChI=1S/C24H32N7O4/c1-32-15-16-33-19-6-4-18(5-7-19)30-10-8-29(9-11-30)12-14-35-22-17-21-26-23(20-3-2-13-34-20)28-31(21)24(25)27-22/h2-7,13,24,28H,8-12,14-17,25H2,1H3/t24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOc1ccc(cc1)N1CCN(CC1)CCOC1=N[C@H](N)N2C(=[N]=C(N2)c2ccco2)C1
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID546700
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:03:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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