C29H31N7O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DFR6
FormulaC29H31N7O
IUPAC InChI Key
LPTFBAQONRFFMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H33N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-10,12-13,18-19,24,34H,11,14-17,20H2,1-2H3,(H,32,37)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N[C]1=[N]=CCC(=[N]=1)[C@H]1C=CC=[N]=C1)C
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID313683
ChEMBL ID 941
Clinial Phase (ChEMBL) 4
PDB hetId STI
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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