CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9050 (4078)

Formula C₃₃H₂₄O₁₀

MW 580.55

InChIKey YCXRBCHEOFVYEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 6.043

PSA 148.8

MR 160.379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.484

PM7_Total_Energy_ev -7328.33032

PM7_Electronic_Energy_ev -72535.80901

PM7_Dipole_Debye 6.94555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 501.15

PM7_COSMO_Volue_cubic_ang 653.8

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 3.424934989043097

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

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

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC

InChI 1/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3

InChI_3D 1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3

AuxInfo 1/0/N:31,33,32,1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,23,22,24,29,30,20,27,28,17,12,15,16,18,39,38,40,34,35,41,43,42,36,37/E:(4,5)(7,8)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;;;d29;d30;s17s28;s18s27;s22;s23;s24;s19s31;s20s32;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;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;3.2375,-4.1406,0;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;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;3.2401,-3.1406,0;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;3.7375,-4.1419,0;2.7375,-4.1393,0;3.2362,-4.6406,0;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;8.9129,3.1062,0;1.3004,-1.748,0;10.1922,-.6519,0;

Duplicates ChEBI9050

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9050.sdf

Formula	C₃₃H₂₄O₁₀
MW	580.55
InChIKey	YCXRBCHEOFVYEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	6.043
PSA	148.8
MR	160.379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.484
PM7_Total_Energy_ev	-7328.33032
PM7_Electronic_Energy_ev	-72535.80901
PM7_Dipole_Debye	6.94555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	501.15
PM7_COSMO_Volue_cubic_ang	653.8
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	3.424934989043097
OPENEYE_Name	5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4OC)c5cc(=O)c6c(o5)cc(cc6O)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC
InChI	1/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3
InChI_3D	1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3
AuxInfo	1/0/N:31,33,32,1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,23,22,24,29,30,20,27,28,17,12,15,16,18,39,38,40,34,35,41,43,42,36,37/E:(4,5)(7,8)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;;;d29;d30;s17s28;s18s27;s22;s23;s24;s19s31;s20s32;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;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;3.2375,-4.1406,0;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;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;3.2401,-3.1406,0;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;3.7375,-4.1419,0;2.7375,-4.1393,0;3.2362,-4.6406,0;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;8.9129,3.1062,0;1.3004,-1.748,0;10.1922,-.6519,0;
Duplicates	ChEBI9050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9050.sdf