CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5353 (2261)

Formula C₃₂H₂₂O₁₀

MW 566.52

InChIKey AIFCFBUSLAEIBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.04

logP 5.74

PSA 159.8

MR 155.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.81275

PM7_Total_Energy_ev -7178.80879

PM7_Electronic_Energy_ev -69434.11233

PM7_Dipole_Debye 6.73095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 486.16

PM7_COSMO_Volue_cubic_ang 631.98

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.540202954182533

OPENEYE_Name 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4OC)c5cc(=O)c6c(o5)cc(cc6O)OC)O

Canonical_SMILES COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC

InChI 1/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3

InChI_3D 1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3

AuxInfo 1/0/N:32,31,1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,23,22,24,29,30,20,27,28,17,12,15,16,18,37,39,38,40,33,34,42,41,35,36/E:(3,4)(6,7)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;;d29;d30;s17s28;s18s27;s19;s22;s23;s24;s20s31;s21s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;/rC:4.9878,-1.1374,0;5.8514,-2.6422,0;4.9944,2.8749,0;4.116,-1.6377,0;4.9795,-3.1425,0;5.8661,3.3755,0;5.8584,1.3703,0;.868,1.5138,0;;9.3384,1.3525,0;6.7301,1.8709,0;7.5935,1.3663,0;5.8511,-1.6422,0;4.995,1.8749,0;1.736,-.0012,0;8.464,-.1472,0;1.7374,1.0057,0;7.5938,.3593,0;4.1074,-2.6428,0;6.7384,2.876,0;0,1.0057,0;8.4699,1.8597,0;.868,-.4978,0;9.3306,.3519,0;7.5886,-1.6511,0;3.4761,-.0036,0;6.7184,-1.1444,0;3.4774,1.0034,0;2.6026,-.5032,0;8.4606,-1.1487,0;7.6079,4.374,0;-1.732,1.0005,0;2.5998,-1.5032,0;9.3255,-1.6506,0;2.6052,1.5109,0;6.72,-.1353,0;3.2401,-3.1406,0;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;7.6056,3.374,0;-.8675,1.5031,0;4.9898,-.6374,0;6.2841,-2.8927,0;4.5616,3.1253,0;3.6843,-1.3853,0;4.9797,-3.6425,0;5.8658,3.8755,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;9.773,1.5997,0;7.5875,-2.1511,0;3.9084,-.2548,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.8077,-2.8895,0;8.9129,3.1062,0;1.3004,-1.748,0;10.1922,-.6519,0;

Duplicates ChEBI5353

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5353.sdf

Formula	C₃₂H₂₂O₁₀
MW	566.52
InChIKey	AIFCFBUSLAEIBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.04
logP	5.74
PSA	159.8
MR	155.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.81275
PM7_Total_Energy_ev	-7178.80879
PM7_Electronic_Energy_ev	-69434.11233
PM7_Dipole_Debye	6.73095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	486.16
PM7_COSMO_Volue_cubic_ang	631.98
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.540202954182533
OPENEYE_Name	5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4OC)c5cc(=O)c6c(o5)cc(cc6O)OC)O
Canonical_SMILES	COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC
InChI	1/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3
InChI_3D	1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3
AuxInfo	1/0/N:32,31,1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,23,22,24,29,30,20,27,28,17,12,15,16,18,37,39,38,40,33,34,42,41,35,36/E:(3,4)(6,7)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;;d29;d30;s17s28;s18s27;s19;s22;s23;s24;s20s31;s21s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;/rC:4.9878,-1.1374,0;5.8514,-2.6422,0;4.9944,2.8749,0;4.116,-1.6377,0;4.9795,-3.1425,0;5.8661,3.3755,0;5.8584,1.3703,0;.868,1.5138,0;;9.3384,1.3525,0;6.7301,1.8709,0;7.5935,1.3663,0;5.8511,-1.6422,0;4.995,1.8749,0;1.736,-.0012,0;8.464,-.1472,0;1.7374,1.0057,0;7.5938,.3593,0;4.1074,-2.6428,0;6.7384,2.876,0;0,1.0057,0;8.4699,1.8597,0;.868,-.4978,0;9.3306,.3519,0;7.5886,-1.6511,0;3.4761,-.0036,0;6.7184,-1.1444,0;3.4774,1.0034,0;2.6026,-.5032,0;8.4606,-1.1487,0;7.6079,4.374,0;-1.732,1.0005,0;2.5998,-1.5032,0;9.3255,-1.6506,0;2.6052,1.5109,0;6.72,-.1353,0;3.2401,-3.1406,0;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;7.6056,3.374,0;-.8675,1.5031,0;4.9898,-.6374,0;6.2841,-2.8927,0;4.5616,3.1253,0;3.6843,-1.3853,0;4.9797,-3.6425,0;5.8658,3.8755,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;9.773,1.5997,0;7.5875,-2.1511,0;3.9084,-.2548,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.8077,-2.8895,0;8.9129,3.1062,0;1.3004,-1.748,0;10.1922,-.6519,0;
Duplicates	ChEBI5353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5353.sdf