CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109895 (10673)

Formula C₂₂H₁₈O₄

MW 346.38

InChIKey KALJCBLRPOLMJV-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.0254

PSA 66.76

MR 99.1595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.67337

PM7_Total_Energy_ev -4126.02147

PM7_Electronic_Energy_ev -33597.98739

PM7_Dipole_Debye 4.45567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 328.08

PM7_COSMO_Volue_cubic_ang 404.81

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.165074855119124

OPENEYE_Name 1,8-dihydroxy-10-[(4-methoxyphenyl)methyl]-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C22H18O4/c1-26-14-10-8-13(9-11-14)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-11,17,23-24H,12H2,1H3

InChI_3D 1S/C22H18O4/c1-26-14-10-8-13(9-11-14)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-11,17,23-24H,12H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,7,8,5,6,9,10,22,15,16,13,14,20,17,18,11,12,19,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)(20,21)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;;s15s20;d19;s17;s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;.3261,1.8536,0;1.651,2.9739,0;0,-1.0056,0;5.2158,-1.0053,0;-.3229,2.6212,0;1.0019,3.7415,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;1.3098,2.0339,0;.0117,3.569,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;-1.6182,4.1552,0;1.9555,1.2703,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.634,4.3326,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;.1576,1.3829,0;2.1432,3.0619,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-.8147,2.531,0;1.1725,4.2115,0;2.922,.8902,0;-1.5295,3.6631,0;-1.7069,4.6472,0;-2.1102,4.0665,0;2.3373,1.5931,0;1.5737,.9474,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL109895

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109895.sdf

Formula	C₂₂H₁₈O₄
MW	346.38
InChIKey	KALJCBLRPOLMJV-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.0254
PSA	66.76
MR	99.1595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.67337
PM7_Total_Energy_ev	-4126.02147
PM7_Electronic_Energy_ev	-33597.98739
PM7_Dipole_Debye	4.45567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	328.08
PM7_COSMO_Volue_cubic_ang	404.81
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.165074855119124
OPENEYE_Name	1,8-dihydroxy-10-[(4-methoxyphenyl)methyl]-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C22H18O4/c1-26-14-10-8-13(9-11-14)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-11,17,23-24H,12H2,1H3
InChI_3D	1S/C22H18O4/c1-26-14-10-8-13(9-11-14)12-17-15-4-2-6-18(23)20(15)22(25)21-16(17)5-3-7-19(21)24/h2-11,17,23-24H,12H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,7,8,5,6,9,10,22,15,16,13,14,20,17,18,11,12,19,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)(20,21)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;;s15s20;d19;s17;s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;.3261,1.8536,0;1.651,2.9739,0;0,-1.0056,0;5.2158,-1.0053,0;-.3229,2.6212,0;1.0019,3.7415,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;1.3098,2.0339,0;.0117,3.569,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;-1.6182,4.1552,0;1.9555,1.2703,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.634,4.3326,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;.1576,1.3829,0;2.1432,3.0619,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-.8147,2.531,0;1.1725,4.2115,0;2.922,.8902,0;-1.5295,3.6631,0;-1.7069,4.6472,0;-2.1102,4.0665,0;2.3373,1.5931,0;1.5737,.9474,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL109895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109895.sdf