CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111358 (12362)

Formula C₂₂H₁₈O₄

MW 346.38

InChIKey QIWCMERBQKFKTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.1125

PSA 77.76

MR 99.4975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.50702

PM7_Total_Energy_ev -4126.55982

PM7_Electronic_Energy_ev -32222.94376

PM7_Dipole_Debye 4.63196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 343.33

PM7_COSMO_Volue_cubic_ang 404.07

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.394040801560337

OPENEYE_Name 1,8-dihydroxy-10-[2-(4-hydroxyphenyl)ethyl]-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2CCc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)CCC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C22H18O4/c23-14-10-7-13(8-11-14)9-12-15-16-3-1-5-18(24)20(16)22(26)21-17(15)4-2-6-19(21)25/h1-8,10-11,15,23-25H,9,12H2

InChI_3D 1S/C22H18O4/c23-14-10-7-13(8-11-14)9-12-15-16-3-1-5-18(24)20(16)22(26)21-17(15)4-2-6-19(21)25/h1-8,10-11,15,23-25H,9,12H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,21,9,10,22,15,16,20,13,14,17,18,11,12,19,24,25,26,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)(18,19)(20,21)(24,25)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;s15;s20s21;d19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s22;s22;s24;s25;s26;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;4.1799,3.746,0;5.5106,2.6328,0;0,-1.0056,0;5.2158,-1.0053,0;4.8248,4.517,0;6.1556,3.4038,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.526,2.8078,0;5.8159,4.3498,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;3.8844,2.0408,0;3.2428,1.2737,0;2.6028,-2.5045,0;6.4576,5.1168,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.6872,3.8313,0;5.6817,2.1629,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.6517,4.9861,0;6.6479,3.3163,0;2.2783,.8885,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;6.2858,5.5864,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL111358

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111358.sdf

Formula	C₂₂H₁₈O₄
MW	346.38
InChIKey	QIWCMERBQKFKTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.1125
PSA	77.76
MR	99.4975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.50702
PM7_Total_Energy_ev	-4126.55982
PM7_Electronic_Energy_ev	-32222.94376
PM7_Dipole_Debye	4.63196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	343.33
PM7_COSMO_Volue_cubic_ang	404.07
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.394040801560337
OPENEYE_Name	1,8-dihydroxy-10-[2-(4-hydroxyphenyl)ethyl]-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2CCc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)CCC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C22H18O4/c23-14-10-7-13(8-11-14)9-12-15-16-3-1-5-18(24)20(16)22(26)21-17(15)4-2-6-19(21)25/h1-8,10-11,15,23-25H,9,12H2
InChI_3D	1S/C22H18O4/c23-14-10-7-13(8-11-14)9-12-15-16-3-1-5-18(24)20(16)22(26)21-17(15)4-2-6-19(21)25/h1-8,10-11,15,23-25H,9,12H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,21,9,10,22,15,16,20,13,14,17,18,11,12,19,24,25,26,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)(18,19)(20,21)(24,25)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;s15;s20s21;d19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s22;s22;s24;s25;s26;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;4.1799,3.746,0;5.5106,2.6328,0;0,-1.0056,0;5.2158,-1.0053,0;4.8248,4.517,0;6.1556,3.4038,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.526,2.8078,0;5.8159,4.3498,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;3.8844,2.0408,0;3.2428,1.2737,0;2.6028,-2.5045,0;6.4576,5.1168,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.6872,3.8313,0;5.6817,2.1629,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.6517,4.9861,0;6.6479,3.3163,0;2.2783,.8885,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;6.2858,5.5864,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL111358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111358.sdf