Curcumin | C21H20O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CID3
FormulaC21H20O6
IUPAC InChI Key
VFLDPWHFBUODDF-FCXRPNKRSA-N
IUPAC InChI
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
IUPAC Name
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Common NameCurcumin
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID306471
ChemSpider ID839564
ChEMBL ID 140
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 3:45:09 (hh:mm:ss)

Other conformers for this molecule (1-22 of 22)

Compare All Topologies (23)RMSD Matrix (23)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
331348 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -6.209 Compare with
36370 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 40.151 Compare with
25603 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -5.497 Compare with
25301 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -6.614 Compare with
25072 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 13.368 Compare with
21975 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -1.096 Compare with
6572 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 9.266 Compare with
331350 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -7.116 Compare with
331346 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -1.485 Compare with
28434 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -1.643 Compare with
25511 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -4.309 Compare with
25300 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 16.775 Compare with
24121 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -2.353 Compare with
19109 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -3.907 Compare with
331349 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -6.062 Compare with
275982 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB -8.691 Compare with
26242 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 10.787 Compare with
25315 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 13.319 Compare with
25270 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 11.546 Compare with
23196 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 8.889 Compare with
7644 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB 8.941 Compare with
335799 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 Processing N/A Compare with
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Similar compounds (1-24 of 24)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
25511 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
331346 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
21975 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
101895 C21H19O6 5-hydroxy-1,7-bis(4- ... 46 -1 ATB
6572 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
25300 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
26242 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
331349 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
24121 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
19109 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
25315 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
36370 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
25270 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
25603 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
331348 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
23196 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
275982 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
7644 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
25301 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
28434 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
331350 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
25072 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 ATB
331343 C21H2O6 (1E,6E)-1,7-bis(4-hy ... 29 0 Error Error
335799 C21H20O6 (1E,6E)-1,7-bis(4-hy ... 47 0 Processing
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