CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6656 (2971)

Formula C₂₄H₂₆O₈

MW 442.46

InChIKey DIXWVWLWNGDQEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 4.0062

PSA 133.52

MR 119.955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.74133

PM7_Total_Energy_ev -5661.56891

PM7_Electronic_Energy_ev -50630.07391

PM7_Dipole_Debye 9.92421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 421.75

PM7_COSMO_Volue_cubic_ang 504.56

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.1617489694971144

OPENEYE_Name 1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-chromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone

SMILES c12c(c(c(c(c1O)Cc3c(c(c(c(c3OC)C)O)C(=O)C)O)O)C(=O)C)OC(C=C2)(C)C

Canonical_SMILES COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C)(C)C)c(O)c(c(c1C)O)C(=O)C

InChI 1/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3

InChI_3D 1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3

AuxInfo 1/0/N:18,20,19,21,22,23,13,14,24,4,16,15,1,5,6,3,2,10,8,9,11,12,7,17,26,25,30,28,29,31,32,27/E:(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d2s5;d3s4;s3d6;d4s6;s1;d13;s2;s3;s14;s4;s15;s16;s17;s17;;s5s6;d15;d16;s7s17;s8;s9;s10;s11;s12s23;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;/rC:1.736,-.0012,0;.868,1.5138,0;-3.4657,-.9998,0;-2.6004,-2.5037,0;;-1.7306,-1.0025,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;-3.4701,-1.9998,0;-2.6004,-.4986,0;-1.7262,-2.0076,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6048,-3.5037,0;.0014,3.0135,0;-4.3295,.5015,0;4.0803,2.6463,0;5.2002,.6961,0;-.2135,-3.8849,0;-.8653,-.5013,0;1.7335,3.0141,0;-5.1978,-.9972,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.212,-2.8849,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.1048,-3.5015,0;-2.1048,-3.506,0;-2.607,-4.0037,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-4.8295,.5022,0;-3.8295,.5007,0;-4.3287,1.0015,0;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;.2865,-3.8857,0;-.7135,-3.8842,0;-.2142,-4.3849,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;

Duplicates ChEBI6656

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6656.sdf

Formula	C₂₄H₂₆O₈
MW	442.46
InChIKey	DIXWVWLWNGDQEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	4.0062
PSA	133.52
MR	119.955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.74133
PM7_Total_Energy_ev	-5661.56891
PM7_Electronic_Energy_ev	-50630.07391
PM7_Dipole_Debye	9.92421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	421.75
PM7_COSMO_Volue_cubic_ang	504.56
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.1617489694971144
OPENEYE_Name	1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-chromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
SMILES	c12c(c(c(c(c1O)Cc3c(c(c(c(c3OC)C)O)C(=O)C)O)O)C(=O)C)OC(C=C2)(C)C
Canonical_SMILES	COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C)(C)C)c(O)c(c(c1C)O)C(=O)C
InChI	1/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3
InChI_3D	1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3
AuxInfo	1/0/N:18,20,19,21,22,23,13,14,24,4,16,15,1,5,6,3,2,10,8,9,11,12,7,17,26,25,30,28,29,31,32,27/E:(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d2s5;d3s4;s3d6;d4s6;s1;d13;s2;s3;s14;s4;s15;s16;s17;s17;;s5s6;d15;d16;s7s17;s8;s9;s10;s11;s12s23;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;/rC:1.736,-.0012,0;.868,1.5138,0;-3.4657,-.9998,0;-2.6004,-2.5037,0;;-1.7306,-1.0025,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;-3.4701,-1.9998,0;-2.6004,-.4986,0;-1.7262,-2.0076,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6048,-3.5037,0;.0014,3.0135,0;-4.3295,.5015,0;4.0803,2.6463,0;5.2002,.6961,0;-.2135,-3.8849,0;-.8653,-.5013,0;1.7335,3.0141,0;-5.1978,-.9972,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.212,-2.8849,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.1048,-3.5015,0;-2.1048,-3.506,0;-2.607,-4.0037,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-4.8295,.5022,0;-3.8295,.5007,0;-4.3287,1.0015,0;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;.2865,-3.8857,0;-.7135,-3.8842,0;-.2142,-4.3849,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;
Duplicates	ChEBI6656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6656.sdf