C32H42N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RCVX
FormulaC32H42N4O3
IUPAC InChI Key
LODQCRRDEBAXRX-URLMMPGGSA-N
IUPAC InChI
InChI=1S/C32H43N4O3/c1-22(2)24-11-8-12-25(20-24)32(3,4)34-21-29(37)28-19-23-10-7-13-26(18-23)39-17-6-5-16-33-30-15-9-14-27(35-30)31(38)36-28/h7-14,18,20,22,28-29,33-34,37H,5-6,15-17,19,21H2,1-4H3,(H,36,38)/t28-,29+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@@H]1Cc2cccc(c2)OCCCCNC2=[N]=C(C(=O)N1)C=CC2)CNC(c1cccc(c1)C(C)C)(C)C
Number of atoms81
Net Charge0
Forcefieldmultiple
Molecule ID338035
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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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) 1000 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 Time0:13:18 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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