C40H56O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZW32
FormulaC40H56O3
IUPAC InChI Key
CYOFIOWDSAGDAB-ZIRXUSJCSA-N
IUPAC InChI
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-33(41)24-38(36,6)7)15-11-12-16-29(2)19-14-20-31(4)35-27-43-40(10)26-34(42)25-39(8,9)37(35)40/h11-23,33-34,36,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,36-,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1(C[C@H](C=C([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C1=C2[C@@](OC1)(C)C[C@H](CC2(C)C)O)\C)/C)/C)C)O)C
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID331513
Visibility Public
Molecule Tags

Force Field Parameters

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 Time0:08:08 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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