CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188910 (2530920)

Formula C₃₃H₂₄O₈

MW 548.55

InChIKey GFBVHSKVZMZGND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.43

logP 6.2103

PSA 133.52

MR 152.792

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.26951

PM7_Total_Energy_ev -6738.41109

PM7_Electronic_Energy_ev -67383.71417

PM7_Dipole_Debye 3.83606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 475.75

PM7_COSMO_Volue_cubic_ang 642.09

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.718694504439645

OPENEYE_Name [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxy-phenyl] benzoate

SMILES c1ccc(cc1)C(=O)Oc2c(c(c(c(c2OC(=O)Cc3ccccc3)c4ccc(cc4)O)O)O)c5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)c1c(OC(=O)Cc2ccccc2)c(OC(=O)c2ccccc2)c(c(c1O)O)c1ccc(cc1)O

InChI 1/C33H24O8/c34-24-15-11-21(12-16-24)27-29(37)30(38)28(22-13-17-25(35)18-14-22)32(41-33(39)23-9-5-2-6-10-23)31(27)40-26(36)19-20-7-3-1-4-8-20/h1-18,34-35,37-38H,19H2

InChI_3D 1S/C33H24O8/c34-24-15-11-21(12-16-24)27-29(37)30(38)28(22-13-17-25(35)18-14-22)32(41-33(39)23-9-5-2-6-10-23)31(27)40-26(36)19-20-7-3-1-4-8-20/h1-18,34-35,37-38H,19H2

AuxInfo 1/0/N:2,1,5,6,3,4,13,14,11,12,9,10,7,8,17,18,15,16,33,24,20,19,23,26,25,32,22,21,28,27,30,29,31,37,36,35,39,38,34,41,40/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3;d4;s5;d6;d7;s8;d9;s10;s7d8;s9d10;s19;s20;d11s12;d13s14;s15d16;s17d18;d21;d22s27;s21;s22d29;s23;;s24s32;d31;d32;s25;s26;s27;s28;s29s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s33;s33;s36;s37;s38;s39;/rC:;5.006,1.8949,0;-.8675,.4975,0;.8675,.4975,0;5.006,2.895,0;4.1429,1.3899,0;-3.4687,5.7604,0;-2.5989,4.2591,0;1.7276,6.7732,0;.8513,8.2706,0;-.8675,1.5027,0;.8675,1.5027,0;4.134,3.395,0;3.2709,1.8899,0;-4.3384,5.2565,0;-3.4687,3.7552,0;2.5952,7.2809,0;1.7188,8.7783,0;-2.6033,5.2591,0;.8601,7.2706,0;-1.738,5.7604,0;-.003,6.7655,0;0,2.0104,0;3.262,2.895,0;-4.3429,4.2513,0;2.5952,8.2861,0;-1.7381,6.7605,0;-.875,7.2655,0;-.866,5.2604,0;.0059,5.7604,0;0,3.7604,0;1.527,3.8899,0;2.3945,3.3924,0;.866,4.2604,0;.6625,3.3873,0;-5.2081,3.75,0;3.4583,8.7912,0;-2.6056,7.2579,0;-.8794,8.2655,0;-.866,4.2604,0;1.5241,4.8899,0;0,-.5,0;5.4398,1.6462,0;-1.3001,.2469,0;1.3001,.2469,0;5.4386,3.1456,0;4.1451,.8899,0;-3.4687,6.2604,0;-2.1652,4.0104,0;1.7299,6.2732,0;.4165,8.5174,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.134,3.895,0;2.8394,1.6373,0;-4.7711,5.5071,0;-3.4665,3.2552,0;3.0289,7.0322,0;1.7144,9.2783,0;2.6432,3.8262,0;2.1458,2.9587,0;-5.6415,3.9994,0;3.8927,8.5437,0;-2.6071,7.7579,0;-1.3135,8.5136,0;

Duplicates CHEMBL5188910

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188910.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188910.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188910.sdf

Formula	C₃₃H₂₄O₈
MW	548.55
InChIKey	GFBVHSKVZMZGND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.43
logP	6.2103
PSA	133.52
MR	152.792
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.26951
PM7_Total_Energy_ev	-6738.41109
PM7_Electronic_Energy_ev	-67383.71417
PM7_Dipole_Debye	3.83606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	475.75
PM7_COSMO_Volue_cubic_ang	642.09
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.718694504439645
OPENEYE_Name	[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxy-phenyl] benzoate
SMILES	c1ccc(cc1)C(=O)Oc2c(c(c(c(c2OC(=O)Cc3ccccc3)c4ccc(cc4)O)O)O)c5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)c1c(OC(=O)Cc2ccccc2)c(OC(=O)c2ccccc2)c(c(c1O)O)c1ccc(cc1)O
InChI	1/C33H24O8/c34-24-15-11-21(12-16-24)27-29(37)30(38)28(22-13-17-25(35)18-14-22)32(41-33(39)23-9-5-2-6-10-23)31(27)40-26(36)19-20-7-3-1-4-8-20/h1-18,34-35,37-38H,19H2
InChI_3D	1S/C33H24O8/c34-24-15-11-21(12-16-24)27-29(37)30(38)28(22-13-17-25(35)18-14-22)32(41-33(39)23-9-5-2-6-10-23)31(27)40-26(36)19-20-7-3-1-4-8-20/h1-18,34-35,37-38H,19H2
AuxInfo	1/0/N:2,1,5,6,3,4,13,14,11,12,9,10,7,8,17,18,15,16,33,24,20,19,23,26,25,32,22,21,28,27,30,29,31,37,36,35,39,38,34,41,40/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3;d4;s5;d6;d7;s8;d9;s10;s7d8;s9d10;s19;s20;d11s12;d13s14;s15d16;s17d18;d21;d22s27;s21;s22d29;s23;;s24s32;d31;d32;s25;s26;s27;s28;s29s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s33;s33;s36;s37;s38;s39;/rC:;5.006,1.8949,0;-.8675,.4975,0;.8675,.4975,0;5.006,2.895,0;4.1429,1.3899,0;-3.4687,5.7604,0;-2.5989,4.2591,0;1.7276,6.7732,0;.8513,8.2706,0;-.8675,1.5027,0;.8675,1.5027,0;4.134,3.395,0;3.2709,1.8899,0;-4.3384,5.2565,0;-3.4687,3.7552,0;2.5952,7.2809,0;1.7188,8.7783,0;-2.6033,5.2591,0;.8601,7.2706,0;-1.738,5.7604,0;-.003,6.7655,0;0,2.0104,0;3.262,2.895,0;-4.3429,4.2513,0;2.5952,8.2861,0;-1.7381,6.7605,0;-.875,7.2655,0;-.866,5.2604,0;.0059,5.7604,0;0,3.7604,0;1.527,3.8899,0;2.3945,3.3924,0;.866,4.2604,0;.6625,3.3873,0;-5.2081,3.75,0;3.4583,8.7912,0;-2.6056,7.2579,0;-.8794,8.2655,0;-.866,4.2604,0;1.5241,4.8899,0;0,-.5,0;5.4398,1.6462,0;-1.3001,.2469,0;1.3001,.2469,0;5.4386,3.1456,0;4.1451,.8899,0;-3.4687,6.2604,0;-2.1652,4.0104,0;1.7299,6.2732,0;.4165,8.5174,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.134,3.895,0;2.8394,1.6373,0;-4.7711,5.5071,0;-3.4665,3.2552,0;3.0289,7.0322,0;1.7144,9.2783,0;2.6432,3.8262,0;2.1458,2.9587,0;-5.6415,3.9994,0;3.8927,8.5437,0;-2.6071,7.7579,0;-1.3135,8.5136,0;
Duplicates	CHEMBL5188910
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188910.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188910.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188910.sdf