CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178566 (94688)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey CCUZOQMNQONIMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 5.2697

PSA 100.13

MR 121.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.80904

PM7_Total_Energy_ev -5165.87247

PM7_Electronic_Energy_ev -42609.00004

PM7_Dipole_Debye 3.71492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 430

PM7_COSMO_Volue_cubic_ang 489.37

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.801841830107806

OPENEYE_Name 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1c(cc(c2c1C=CC(O2)(C)C)O)c3coc4cc(c(c(c4c3=O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1cc(O)c2c(c1)C=CC(O2)(C)C)C

InChI 1/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3

InChI_3D 1S/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3

AuxInfo 1/0/N:21,22,23,24,18,25,13,14,1,2,3,15,19,5,4,7,16,11,10,8,6,12,17,9,20,30,29,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;;;d3s6;d5;d2s9;s3d7;d6s7;s5;d13;;s4d15;s6s16;;d18;s14;s19;s19;s20;s20;s7s18;d17;s8s15;s9s20;s10;s11;s12;s1;s2;s3;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:.868,-.4978,0;0,1.0057,0;-3.4753,-2.0154,0;;1.736,-.0012,0;-2.6054,-.5015,0;-4.3414,-.5006,0;-2.6052,-1.5084,0;1.7374,1.0057,0;.868,1.5138,0;-4.3426,-1.5063,0;-3.4728,-.0038,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8652,-1.5083,0;-.8653,-.5013,0;-1.7382,-.0006,0;-6.0708,.504,0;-6.0681,1.504,0;3.4774,1.0034,0;-6.9328,2.0064,0;-5.2007,2.0017,0;4.0803,2.6463,0;5.2002,.6961,0;-5.2061,.0017,0;-1.7397,.9994,0;-1.7381,-2.0147,0;2.6052,1.5109,0;.8676,2.5138,0;-5.2108,-2.0026,0;-3.4721,.9962,0;.8677,-.9978,0;-.4338,1.2544,0;-3.4761,-2.5154,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.432,-1.7578,0;-6.5045,.2552,0;-7.1839,1.574,0;-6.6816,2.4387,0;-7.3651,2.2575,0;-5.4496,2.4354,0;-4.9519,1.568,0;-4.7671,2.2506,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-4.9549,.4341,0;-5.4572,-.4306,0;.4345,2.7636,0;-5.6427,-1.7508,0;-3.0389,1.2458,0;

Duplicates ChEBI178566

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178566.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	CCUZOQMNQONIMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	5.2697
PSA	100.13
MR	121.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.80904
PM7_Total_Energy_ev	-5165.87247
PM7_Electronic_Energy_ev	-42609.00004
PM7_Dipole_Debye	3.71492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	430
PM7_COSMO_Volue_cubic_ang	489.37
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.801841830107806
OPENEYE_Name	5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1c(cc(c2c1C=CC(O2)(C)C)O)c3coc4cc(c(c(c4c3=O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1cc(O)c2c(c1)C=CC(O2)(C)C)C
InChI	1/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3
InChI_3D	1S/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,18,25,13,14,1,2,3,15,19,5,4,7,16,11,10,8,6,12,17,9,20,30,29,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;;;d3s6;d5;d2s9;s3d7;d6s7;s5;d13;;s4d15;s6s16;;d18;s14;s19;s19;s20;s20;s7s18;d17;s8s15;s9s20;s10;s11;s12;s1;s2;s3;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:.868,-.4978,0;0,1.0057,0;-3.4753,-2.0154,0;;1.736,-.0012,0;-2.6054,-.5015,0;-4.3414,-.5006,0;-2.6052,-1.5084,0;1.7374,1.0057,0;.868,1.5138,0;-4.3426,-1.5063,0;-3.4728,-.0038,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8652,-1.5083,0;-.8653,-.5013,0;-1.7382,-.0006,0;-6.0708,.504,0;-6.0681,1.504,0;3.4774,1.0034,0;-6.9328,2.0064,0;-5.2007,2.0017,0;4.0803,2.6463,0;5.2002,.6961,0;-5.2061,.0017,0;-1.7397,.9994,0;-1.7381,-2.0147,0;2.6052,1.5109,0;.8676,2.5138,0;-5.2108,-2.0026,0;-3.4721,.9962,0;.8677,-.9978,0;-.4338,1.2544,0;-3.4761,-2.5154,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.432,-1.7578,0;-6.5045,.2552,0;-7.1839,1.574,0;-6.6816,2.4387,0;-7.3651,2.2575,0;-5.4496,2.4354,0;-4.9519,1.568,0;-4.7671,2.2506,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-4.9549,.4341,0;-5.4572,-.4306,0;.4345,2.7636,0;-5.6427,-1.7508,0;-3.0389,1.2458,0;
Duplicates	ChEBI178566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178566.sdf