CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189066 (2531098)

Formula C₃₆H₃₀O₁₀

MW 622.63

InChIKey MZDGQNFFUITEAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 6.952

PSA 115.8

MR 173.786

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.78145

PM7_Total_Energy_ev -7775.78714

PM7_Electronic_Energy_ev -82034.25667

PM7_Dipole_Debye 6.70449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 550.57

PM7_COSMO_Volue_cubic_ang 724.76

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 3.179235401459854

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3OC)OC)c4cc(ccc4OC)c5cc(=O)c6c(o5)cc(cc6OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2OC)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2OC)OC

InChI 1/C36H30O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-18H,1-6H3

InChI_3D 1S/C36H30O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-18H,1-6H3

AuxInfo 1/0/N:31,33,32,35,34,36,1,2,3,4,5,6,7,9,8,26,25,10,13,14,19,21,11,29,30,20,27,28,23,22,24,17,12,15,16,18,37,38,41,43,42,45,44,46,39,40/E:(7,8)(10,11)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;;;;;;d29;d30;s17s28;s18s27;s19s31;s20s32;s21s33;s22s34;s23s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;/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;9.3478,3.3527,0;.0012,-1.9973,0;11.0626,.3443,0;2.5998,-1.5032,0;9.3255,-1.6506,0;2.6052,1.5109,0;6.72,-.1353,0;3.2401,-3.1406,0;7.6056,3.374,0;-.8675,1.5031,0;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;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;9.5944,2.9178,0;9.1013,3.7877,0;9.7828,3.5993,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.8145,.7784,0;11.3107,-.0898,0;11.4967,.5924,0;

Duplicates CHEMBL5189066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189066.sdf

Formula	C₃₆H₃₀O₁₀
MW	622.63
InChIKey	MZDGQNFFUITEAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	6.952
PSA	115.8
MR	173.786
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.78145
PM7_Total_Energy_ev	-7775.78714
PM7_Electronic_Energy_ev	-82034.25667
PM7_Dipole_Debye	6.70449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	550.57
PM7_COSMO_Volue_cubic_ang	724.76
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	3.179235401459854
OPENEYE_Name	8-[5-(5,7-dimethoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3OC)OC)c4cc(ccc4OC)c5cc(=O)c6c(o5)cc(cc6OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2OC)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2OC)OC
InChI	1/C36H30O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-18H,1-6H3
InChI_3D	1S/C36H30O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-18H,1-6H3
AuxInfo	1/0/N:31,33,32,35,34,36,1,2,3,4,5,6,7,9,8,26,25,10,13,14,19,21,11,29,30,20,27,28,23,22,24,17,12,15,16,18,37,38,41,43,42,45,44,46,39,40/E:(7,8)(10,11)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;;;;;;d29;d30;s17s28;s18s27;s19s31;s20s32;s21s33;s22s34;s23s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;/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;9.3478,3.3527,0;.0012,-1.9973,0;11.0626,.3443,0;2.5998,-1.5032,0;9.3255,-1.6506,0;2.6052,1.5109,0;6.72,-.1353,0;3.2401,-3.1406,0;7.6056,3.374,0;-.8675,1.5031,0;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;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;9.5944,2.9178,0;9.1013,3.7877,0;9.7828,3.5993,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.8145,.7784,0;11.3107,-.0898,0;11.4967,.5924,0;
Duplicates	CHEMBL5189066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189066.sdf