5,7-Dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methyl-2-buten-1-yl)-4H-chromen-4-one | C25H26O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZTP4
FormulaC25H26O5
IUPAC InChI Key
UCHYSPNEUSDFQR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
Common Name5,7-Dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methyl-2-buten-1-yl)-4H-chromen-4-one
Canonical SMILES (Daylight)
CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID21386
ChemSpider ID421863
ChEMBL ID 494252
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

Available charge assignments

OFraMP_ID: 220

OFraMP_hash: 94309

Total charge: 0.0 
C1: -0.120
C10: -0.479
C11: -0.344
C15: -0.411
C17: 0.302
C171: -0.314
C18: -0.542
C2: -0.332
C21: 0.181
C22: 0.582
C3: 0.415
C31: -0.373
C32: -0.611
C4: -0.332
C41: 0.783
C42: 0.488
C5: -0.120
C51: -0.426
C52: 0.018
C6: 0.078
C61: 0.527
C7: 0.264
C71: -0.361
C9: 0.299
C91: -0.411
H10: 0.113
H11: 0.113
H12: 0.125
H13: 0.125
H14: 0.125
H141: 0.006
H16: 0.006
H161: 0.150
H17: 0.092
H18: 0.092
H19: 0.092
H2: 0.132
H20: 0.145
H21: 0.145
H22: 0.145
H221: 0.138
H23: 0.175
H25: 0.175
H26: 0.138
H261: 0.443
H6: 0.439
H61: 0.068
H7: 0.346
H8: 0.068
H81: 0.151
H9: 0.113
O1: -0.313
O24: -0.600
O4: -0.625
O6: -0.563
O8: -0.520
Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.<br>Click to toggle size.

Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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Coordinate and Topology Files

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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 Time0:07:12 (hh:mm:ss)

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