CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110990 (11906)

Formula C₂₄H₂₂O₅

MW 390.43

InChIKey QKMNQJAZEROTGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.4241

PSA 75.99

MR 110.459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.96007

PM7_Total_Energy_ev -4720.74481

PM7_Electronic_Energy_ev -39038.61871

PM7_Dipole_Debye 4.36368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 390.5

PM7_COSMO_Volue_cubic_ang 452.23

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.206670124481328

OPENEYE_Name 10-[2-(3,4-dimethoxyphenyl)ethyl]-1,8-dihydroxy-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2CCc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(CCC2c3cccc(c3C(=O)c3c2cccc3O)O)ccc1OC

InChI 1/C24H22O5/c1-28-20-12-10-14(13-21(20)29-2)9-11-15-16-5-3-7-18(25)22(16)24(27)23-17(15)6-4-8-19(23)26/h3-8,10,12-13,15,25-26H,9,11H2,1-2H3

InChI_3D 1S/C24H22O5/c1-28-20-12-10-14(13-21(20)29-2)9-11-15-16-5-3-7-18(25)22(16)24(27)23-17(15)6-4-8-19(23)26/h3-8,10,12-13,15,25-26H,9,11H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,6,7,23,5,24,8,9,14,20,12,13,15,16,17,18,10,11,19,26,27,25,28,29/E:(3,4)(5,6)(7,8)(16,17)(18,19)(22,23)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s3d10;s4d11;s5d9;d6s10;d7s11;s8;s9d17;s10s11;s12s13;;;s14;s20s23;d19;s15;s16;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;4.1839,3.7475,0;0,-1.0056,0;5.2158,-1.0053,0;4.8222,4.5173,0;5.5165,2.6362,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.526,2.8078,0;.8679,-1.5034,0;4.3422,-1.5069,0;5.8127,4.3457,0;6.1648,3.4043,0;2.6038,-1.5045,0;2.6012,.5067,0;6.1033,6.0532,0;7.495,2.2949,0;3.8844,2.0408,0;3.2428,1.2737,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;6.4509,5.1156,0;7.1502,3.2336,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.6913,3.8328,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.6491,4.9864,0;5.6875,2.1663,0;2.2783,.8885,0;5.6345,5.8794,0;6.5721,6.227,0;5.9295,6.522,0;7.0256,2.1225,0;7.9643,2.4673,0;7.6674,1.8256,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL110990

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110990.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110990.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110990.sdf

Formula	C₂₄H₂₂O₅
MW	390.43
InChIKey	QKMNQJAZEROTGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.4241
PSA	75.99
MR	110.459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.96007
PM7_Total_Energy_ev	-4720.74481
PM7_Electronic_Energy_ev	-39038.61871
PM7_Dipole_Debye	4.36368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	390.5
PM7_COSMO_Volue_cubic_ang	452.23
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.206670124481328
OPENEYE_Name	10-[2-(3,4-dimethoxyphenyl)ethyl]-1,8-dihydroxy-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2CCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(CCC2c3cccc(c3C(=O)c3c2cccc3O)O)ccc1OC
InChI	1/C24H22O5/c1-28-20-12-10-14(13-21(20)29-2)9-11-15-16-5-3-7-18(25)22(16)24(27)23-17(15)6-4-8-19(23)26/h3-8,10,12-13,15,25-26H,9,11H2,1-2H3
InChI_3D	1S/C24H22O5/c1-28-20-12-10-14(13-21(20)29-2)9-11-15-16-5-3-7-18(25)22(16)24(27)23-17(15)6-4-8-19(23)26/h3-8,10,12-13,15,25-26H,9,11H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,6,7,23,5,24,8,9,14,20,12,13,15,16,17,18,10,11,19,26,27,25,28,29/E:(3,4)(5,6)(7,8)(16,17)(18,19)(22,23)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s3d10;s4d11;s5d9;d6s10;d7s11;s8;s9d17;s10s11;s12s13;;;s14;s20s23;d19;s15;s16;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;4.1839,3.7475,0;0,-1.0056,0;5.2158,-1.0053,0;4.8222,4.5173,0;5.5165,2.6362,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.526,2.8078,0;.8679,-1.5034,0;4.3422,-1.5069,0;5.8127,4.3457,0;6.1648,3.4043,0;2.6038,-1.5045,0;2.6012,.5067,0;6.1033,6.0532,0;7.495,2.2949,0;3.8844,2.0408,0;3.2428,1.2737,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;6.4509,5.1156,0;7.1502,3.2336,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.6913,3.8328,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.6491,4.9864,0;5.6875,2.1663,0;2.2783,.8885,0;5.6345,5.8794,0;6.5721,6.227,0;5.9295,6.522,0;7.0256,2.1225,0;7.9643,2.4673,0;7.6674,1.8256,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL110990
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110990.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110990.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110990.sdf