CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188057 (2529995)

Formula C₃₀H₂₂O₈

MW 510.5

InChIKey ZHASXSWRTDVPQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.02

logP 5.2109

PSA 144.52

MR 139.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.54043

PM7_Total_Energy_ev -6343.05629

PM7_Electronic_Energy_ev -55343.7787

PM7_Dipole_Debye 4.45912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 489.7

PM7_COSMO_Volue_cubic_ang 572.46

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.21547699200775

OPENEYE_Name (~{E})-3-[(2~{R},3~{R})-3-(2,4-dihydroxybenzoyl)-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

SMILES c1cc2c(cc1C=CC(=O)c3ccc(cc3O)O)C(C(O2)c4ccc(cc4)O)C(=O)c5ccc(cc5O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1C(=O)c1ccc(cc1O)O)cc(cc2)/C=C/C(=O)c1ccc(cc1O)O

InChI 1/C30H22O8/c31-18-5-3-17(4-6-18)30-28(29(37)22-10-8-20(33)15-26(22)36)23-13-16(2-12-27(23)38-30)1-11-24(34)21-9-7-19(32)14-25(21)35/h1-15,28,30-33,35-36H

InChI_3D 1S/C30H22O8/c31-18-5-3-17(4-6-18)30-28(29(37)22-10-8-20(33)15-26(22)36)23-13-16(2-12-27(23)38-30)1-11-24(34)21-9-7-19(32)14-25(21)35/h1-15,28,30-33,35-36H/b11-1+/t28-,30-/m0/s1

AuxInfo 1/0/N:25,1,4,5,9,10,7,8,2,3,26,6,11,12,13,14,17,20,21,22,15,16,18,27,23,24,19,29,28,30,34,35,36,31,37,38,32,33/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;d4;s5;;;;s1d11;s2;s3;s4d5;s11;s6d18;s9d10;s7d12;s8d13;s12d15;s13d16;s14;w25;s15s26;s16;s18s28;s17s29;d27;d28;s19s30;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s29;s30;s34;s35;s36;s37;s38;/rC:0,1.0058,0;-.855,-3.5013,0;3.3373,-2.6876,0;3.8181,2.149,0;4.9791,.8598,0;.868,1.5138,0;-.8535,-4.5013,0;3.3372,-3.6876,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;-2.5886,-4.5089,0;5.0723,-3.6927,0;;-1.7277,-3.0025,0;4.2093,-2.1876,0;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;-1.7159,-5.0076,0;4.2003,-4.1927,0;-2.5989,-3.5038,0;5.0812,-2.6876,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.2093,-1.1876,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;6.2659,3.186,0;-1.71,-6.0076,0;4.1958,-5.1927,0;-3.4672,-3.0076,0;5.9487,-2.1902,0;-.4337,1.2545,0;-.4227,-3.25,0;2.9046,-2.4369,0;3.3423,2.3028,0;5.0824,.3706,0;.868,2.0138,0;-.4194,-4.7494,0;2.9034,-3.9363,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-3.0198,-4.762,0;5.5038,-3.9453,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;6.1619,3.6751,0;-2.1416,-6.2601,0;4.6277,-5.4446,0;-3.4694,-2.5076,0;5.9502,-1.6902,0;

Duplicates CHEMBL5188057;CHEMBL5208988

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188057.sdf

Formula	C₃₀H₂₂O₈
MW	510.5
InChIKey	ZHASXSWRTDVPQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.02
logP	5.2109
PSA	144.52
MR	139.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.54043
PM7_Total_Energy_ev	-6343.05629
PM7_Electronic_Energy_ev	-55343.7787
PM7_Dipole_Debye	4.45912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	489.7
PM7_COSMO_Volue_cubic_ang	572.46
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.21547699200775
OPENEYE_Name	(~{E})-3-[(2~{R},3~{R})-3-(2,4-dihydroxybenzoyl)-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc2c(cc1C=CC(=O)c3ccc(cc3O)O)C(C(O2)c4ccc(cc4)O)C(=O)c5ccc(cc5O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1C(=O)c1ccc(cc1O)O)cc(cc2)/C=C/C(=O)c1ccc(cc1O)O
InChI	1/C30H22O8/c31-18-5-3-17(4-6-18)30-28(29(37)22-10-8-20(33)15-26(22)36)23-13-16(2-12-27(23)38-30)1-11-24(34)21-9-7-19(32)14-25(21)35/h1-15,28,30-33,35-36H
InChI_3D	1S/C30H22O8/c31-18-5-3-17(4-6-18)30-28(29(37)22-10-8-20(33)15-26(22)36)23-13-16(2-12-27(23)38-30)1-11-24(34)21-9-7-19(32)14-25(21)35/h1-15,28,30-33,35-36H/b11-1+/t28-,30-/m0/s1
AuxInfo	1/0/N:25,1,4,5,9,10,7,8,2,3,26,6,11,12,13,14,17,20,21,22,15,16,18,27,23,24,19,29,28,30,34,35,36,31,37,38,32,33/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;d4;s5;;;;s1d11;s2;s3;s4d5;s11;s6d18;s9d10;s7d12;s8d13;s12d15;s13d16;s14;w25;s15s26;s16;s18s28;s17s29;d27;d28;s19s30;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s29;s30;s34;s35;s36;s37;s38;/rC:0,1.0058,0;-.855,-3.5013,0;3.3373,-2.6876,0;3.8181,2.149,0;4.9791,.8598,0;.868,1.5138,0;-.8535,-4.5013,0;3.3372,-3.6876,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;-2.5886,-4.5089,0;5.0723,-3.6927,0;;-1.7277,-3.0025,0;4.2093,-2.1876,0;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;-1.7159,-5.0076,0;4.2003,-4.1927,0;-2.5989,-3.5038,0;5.0812,-2.6876,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.2093,-1.1876,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;6.2659,3.186,0;-1.71,-6.0076,0;4.1958,-5.1927,0;-3.4672,-3.0076,0;5.9487,-2.1902,0;-.4337,1.2545,0;-.4227,-3.25,0;2.9046,-2.4369,0;3.3423,2.3028,0;5.0824,.3706,0;.868,2.0138,0;-.4194,-4.7494,0;2.9034,-3.9363,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-3.0198,-4.762,0;5.5038,-3.9453,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;6.1619,3.6751,0;-2.1416,-6.2601,0;4.6277,-5.4446,0;-3.4694,-2.5076,0;5.9502,-1.6902,0;
Duplicates	CHEMBL5188057;CHEMBL5208988
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188057.sdf