CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108976 (9610)

Formula C₂₃H₂₀O₄

MW 360.41

InChIKey WTXTWORPIIDVMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

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 3.96

logP 4.4155

PSA 66.76

MR 103.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.05067

PM7_Total_Energy_ev -4276.05851

PM7_Electronic_Energy_ev -34180.48168

PM7_Dipole_Debye 5.1873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 362.62

PM7_COSMO_Volue_cubic_ang 425.04

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.293138278624968

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

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

Canonical_SMILES COc1ccc(cc1)CCC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C23H20O4/c1-27-15-11-8-14(9-12-15)10-13-16-17-4-2-6-19(24)21(17)23(26)22-18(16)5-3-7-20(22)25/h2-9,11-12,16,24-25H,10,13H2,1H3

InChI_3D 1S/C23H20O4/c1-27-15-11-8-14(9-12-15)10-13-16-17-4-2-6-19(24)21(17)23(26)22-18(16)5-3-7-20(22)25/h2-9,11-12,16,24-25H,10,13H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,7,8,5,6,22,9,10,23,15,16,20,13,14,17,18,11,12,19,25,26,24,27/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)(21,22)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;;s15;s20s22;d19;s17;s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;-.8038,3.1899,0;.521,4.3102,0;0,-1.0056,0;5.2158,-1.0053,0;-1.4529,3.9574,0;-.1281,5.0777,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.1798,3.3702,0;-1.1183,4.9053,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;-2.7482,5.4915,0;.8255,2.6066,0;1.4712,1.843,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-1.764,5.6689,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.9724,2.7191,0;1.0132,4.3982,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-1.9447,3.8673,0;.0425,5.5477,0;2.922,.8902,0;-2.6595,4.9994,0;-2.8369,5.9835,0;-3.2402,5.4028,0;1.2073,2.9294,0;.4437,2.2837,0;1.0894,1.5201,0;1.853,2.1658,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL108976

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108976.sdf

Formula	C₂₃H₂₀O₄
MW	360.41
InChIKey	WTXTWORPIIDVMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
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	3.96
logP	4.4155
PSA	66.76
MR	103.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.05067
PM7_Total_Energy_ev	-4276.05851
PM7_Electronic_Energy_ev	-34180.48168
PM7_Dipole_Debye	5.1873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	362.62
PM7_COSMO_Volue_cubic_ang	425.04
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.293138278624968
OPENEYE_Name	1,8-dihydroxy-10-[2-(4-methoxyphenyl)ethyl]-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2CCc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CCC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C23H20O4/c1-27-15-11-8-14(9-12-15)10-13-16-17-4-2-6-19(24)21(17)23(26)22-18(16)5-3-7-20(22)25/h2-9,11-12,16,24-25H,10,13H2,1H3
InChI_3D	1S/C23H20O4/c1-27-15-11-8-14(9-12-15)10-13-16-17-4-2-6-19(24)21(17)23(26)22-18(16)5-3-7-20(22)25/h2-9,11-12,16,24-25H,10,13H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,7,8,5,6,22,9,10,23,15,16,20,13,14,17,18,11,12,19,25,26,24,27/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)(21,22)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;;s15;s20s22;d19;s17;s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;-.8038,3.1899,0;.521,4.3102,0;0,-1.0056,0;5.2158,-1.0053,0;-1.4529,3.9574,0;-.1281,5.0777,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.1798,3.3702,0;-1.1183,4.9053,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;-2.7482,5.4915,0;.8255,2.6066,0;1.4712,1.843,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-1.764,5.6689,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.9724,2.7191,0;1.0132,4.3982,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-1.9447,3.8673,0;.0425,5.5477,0;2.922,.8902,0;-2.6595,4.9994,0;-2.8369,5.9835,0;-3.2402,5.4028,0;1.2073,2.9294,0;.4437,2.2837,0;1.0894,1.5201,0;1.853,2.1658,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL108976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108976.sdf