C31H42N4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XMJH
FormulaC31H42N4O5
IUPAC InChI Key
BLGCHDVUGCRKIR-NYRYZVAPSA-N
IUPAC InChI
InChI=1S/C31H43N4O5/c1-30(2,3)17-24-16-28(35-40-24)31(4,5)33-20-27(36)26-14-21-9-8-10-23(13-21)38-11-6-7-12-39-25-15-22(18-32-19-25)29(37)34-26/h8-10,13,15-16,18-19,22,26-27,33,36H,6-7,11-12,14,17,20H2,1-5H3,(H,34,37)/t22?,26-,27+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@H]1NC(=O)[C@H]2C=[N]=CC(=C2)OCCCCOc2cc(C1)ccc2)CNC(c1noc(c1)CC(C)(C)C)(C)C
Number of atoms82
Net Charge0
Forcefieldmultiple
Molecule ID338031
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 Time0:10:49 (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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