CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192880 (106384)

Formula C₃₁H₂₀O₁₀

MW 552.49

InChIKey IWEIJEPIYMAGTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 5.437

PSA 170.8

MR 151.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.27555

PM7_Total_Energy_ev -7029.39657

PM7_Electronic_Energy_ev -64317.85303

PM7_Dipole_Debye 4.61085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 496.97

PM7_COSMO_Volue_cubic_ang 601.85

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.3687599606492866

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

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

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

InChI 1/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

InChI_3D 1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

AuxInfo 1/0/N:31,1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,23,22,24,29,30,20,27,28,17,12,15,16,18,36,37,39,38,40,32,33,41,34,35/E:(2,3)(5,6)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;s24;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s36;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;2.5998,-1.5032,0;9.3255,-1.6506,0;2.6052,1.5109,0;6.72,-.1353,0;3.2401,-3.1406,0;-.8675,1.5031,0;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;7.6056,3.374,0;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;2.8077,-2.8895,0;-1.2998,1.2518,0;8.9129,3.1062,0;1.3004,-1.748,0;10.1922,-.6519,0;

Duplicates ChEBI192880

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192880.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192880.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192880.sdf

Formula	C₃₁H₂₀O₁₀
MW	552.49
InChIKey	IWEIJEPIYMAGTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	5.437
PSA	170.8
MR	151.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.27555
PM7_Total_Energy_ev	-7029.39657
PM7_Electronic_Energy_ev	-64317.85303
PM7_Dipole_Debye	4.61085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	496.97
PM7_COSMO_Volue_cubic_ang	601.85
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.3687599606492866
OPENEYE_Name	8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4OC)c5cc(=O)c6c(o5)cc(cc6O)O)O
Canonical_SMILES	COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
InChI_3D	1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
AuxInfo	1/0/N:31,1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,23,22,24,29,30,20,27,28,17,12,15,16,18,36,37,39,38,40,32,33,41,34,35/E:(2,3)(5,6)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;s24;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s36;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;2.5998,-1.5032,0;9.3255,-1.6506,0;2.6052,1.5109,0;6.72,-.1353,0;3.2401,-3.1406,0;-.8675,1.5031,0;8.4779,2.8596,0;.8675,-1.4978,0;10.1944,-.1519,0;7.6056,3.374,0;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;2.8077,-2.8895,0;-1.2998,1.2518,0;8.9129,3.1062,0;1.3004,-1.748,0;10.1922,-.6519,0;
Duplicates	ChEBI192880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192880.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192880.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192880.sdf