CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187352 (2529255)

Formula C₂₅H₂₄O₈

MW 452.46

InChIKey WVOKVBOSAJHZDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 3.8486

PSA 128.84

MR 119.725

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.96494

PM7_Total_Energy_ev -5755.6437

PM7_Electronic_Energy_ev -50357.54364

PM7_Dipole_Debye 3.95734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 429.77

PM7_COSMO_Volue_cubic_ang 509.72

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.383521099116781

OPENEYE_Name (1~{R},3~{a}~{S},4~{R},8~{b}~{S})-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3,3~{a},4,8~{b}-tetrahydro-1~{H}-indeno[1,2-c]furan-5,7-diol

SMILES c1cc(c(cc1C2C3c4cc(cc(c4C(C3CO2)c5cc(c(c(c5)OC)O)OC)O)O)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H]1[C@@H]2CO[C@H]([C@@H]2c2c1c(O)cc(c2)O)c1ccc(c(c1)O)O

InChI 1/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3

InChI_3D 1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25-/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,19,8,9,13,10,23,12,14,17,15,16,20,21,11,18,22,28,27,29,30,31,32,33,26/E:(1,2)(6,7)(19,20)(31,32)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;d6;s10;s2;s6d7;s3d12;s4;d5;s7d11;d15s16;;s9s11;s10;s8s21;s19s20s21;;;s19s22;s12;s13;s14;s17;s18;s15s24;s16s25;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:4.6804,3.1448,0;5.0871,4.0584,0;3.0933,3.8459,0;5.0767,-.6929,0;4.2085,-2.1951,0;.8736,1.5067,0;;3.6865,3.0344,0;4.2119,-1.1951,0;1.7426,.9967,0;1.7415,-.0079,0;4.4939,4.8698,0;.0051,1.0055,0;3.494,4.7677,0;5.947,-1.1959,0;5.0788,-2.6981,0;.8635,-.5043,0;5.9525,-2.201,0;4.2422,.8118,0;2.6967,-.3194,0;2.6984,1.3061,0;3.2838,2.1191,0;3.2908,.4981,0;6.8092,.3063,0;5.9398,-4.201,0;4.2379,1.8138,0;4.9006,5.7834,0;-.8596,1.5078,0;2.9038,5.575,0;.8565,-1.5043,0;6.8183,-2.7014,0;6.8118,-.6937,0;5.0754,-3.6981,0;4.9755,2.7411,0;5.5843,4.1114,0;2.5963,3.7907,0;5.0762,-.1929,0;3.775,-2.4443,0;.8754,2.0067,0;-.4343,-.2478,0;4.7392,.8662,0;4.3483,.3232,0;2.493,-.776,0;2.4039,1.7101,0;2.8497,2.3672,0;2.7908,.497,0;6.3092,.305,0;7.3092,.3075,0;6.808,.8063,0;6.1912,-3.7688,0;6.3719,-4.4525,0;5.6883,-4.6332,0;5.3979,5.8357,0;-1.2933,1.2589,0;3.1058,6.0324,0;1.2877,-1.7573,0;7.2514,-2.4516,0;

Duplicates CHEMBL5187352

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187352.sdf

Formula	C₂₅H₂₄O₈
MW	452.46
InChIKey	WVOKVBOSAJHZDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	3.8486
PSA	128.84
MR	119.725
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.96494
PM7_Total_Energy_ev	-5755.6437
PM7_Electronic_Energy_ev	-50357.54364
PM7_Dipole_Debye	3.95734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	429.77
PM7_COSMO_Volue_cubic_ang	509.72
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.383521099116781
OPENEYE_Name	(1~{R},3~{a}~{S},4~{R},8~{b}~{S})-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3,3~{a},4,8~{b}-tetrahydro-1~{H}-indeno[1,2-c]furan-5,7-diol
SMILES	c1cc(c(cc1C2C3c4cc(cc(c4C(C3CO2)c5cc(c(c(c5)OC)O)OC)O)O)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H]1[C@@H]2CO[C@H]([C@@H]2c2c1c(O)cc(c2)O)c1ccc(c(c1)O)O
InChI	1/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3
InChI_3D	1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25-/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,19,8,9,13,10,23,12,14,17,15,16,20,21,11,18,22,28,27,29,30,31,32,33,26/E:(1,2)(6,7)(19,20)(31,32)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;d6;s10;s2;s6d7;s3d12;s4;d5;s7d11;d15s16;;s9s11;s10;s8s21;s19s20s21;;;s19s22;s12;s13;s14;s17;s18;s15s24;s16s25;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:4.6804,3.1448,0;5.0871,4.0584,0;3.0933,3.8459,0;5.0767,-.6929,0;4.2085,-2.1951,0;.8736,1.5067,0;;3.6865,3.0344,0;4.2119,-1.1951,0;1.7426,.9967,0;1.7415,-.0079,0;4.4939,4.8698,0;.0051,1.0055,0;3.494,4.7677,0;5.947,-1.1959,0;5.0788,-2.6981,0;.8635,-.5043,0;5.9525,-2.201,0;4.2422,.8118,0;2.6967,-.3194,0;2.6984,1.3061,0;3.2838,2.1191,0;3.2908,.4981,0;6.8092,.3063,0;5.9398,-4.201,0;4.2379,1.8138,0;4.9006,5.7834,0;-.8596,1.5078,0;2.9038,5.575,0;.8565,-1.5043,0;6.8183,-2.7014,0;6.8118,-.6937,0;5.0754,-3.6981,0;4.9755,2.7411,0;5.5843,4.1114,0;2.5963,3.7907,0;5.0762,-.1929,0;3.775,-2.4443,0;.8754,2.0067,0;-.4343,-.2478,0;4.7392,.8662,0;4.3483,.3232,0;2.493,-.776,0;2.4039,1.7101,0;2.8497,2.3672,0;2.7908,.497,0;6.3092,.305,0;7.3092,.3075,0;6.808,.8063,0;6.1912,-3.7688,0;6.3719,-4.4525,0;5.6883,-4.6332,0;5.3979,5.8357,0;-1.2933,1.2589,0;3.1058,6.0324,0;1.2877,-1.7573,0;7.2514,-2.4516,0;
Duplicates	CHEMBL5187352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187352.sdf