CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111589 (12641)

Formula C₂₄H₃₂O₃

MW 368.51

InChIKey UPVFFMLTSPBEBW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 6.0346

PSA 46.53

MR 113.924

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.10575

PM7_Total_Energy_ev -4266.11596

PM7_Electronic_Energy_ev -37321.74748

PM7_Dipole_Debye 5.44952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 412.41

PM7_COSMO_Volue_cubic_ang 501.82

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.7331279732408325

OPENEYE_Name (2~{E},4~{E},6~{Z})-7-(7-methoxy-1,1,4,4-tetramethyl-tetralin-6-yl)-3-methyl-octa-2,4,6-trienoic acid

SMILES c1c(c(cc2c1C(CCC2(C)C)(C)C)OC)C(=CC=CC(=CC(=O)O)C)C

Canonical_SMILES COc1cc2c(cc1/C(=CC=CC(=CC(=O)O)C)/C)C(C)(C)CCC2(C)C

InChI 1/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-

AuxInfo 1/1/N:19,18,20,21,22,23,24,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,25,26,27/E:(3,4)(5,6)(25,26)/F:19,18,20,21,22,23,24,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,26,25,27/E:(3,4)(5,6)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;w7;s7;;s3w9;s8w10;s10;;s14;s4s14;s5s15;s11;s12;s16;s16;s17;s17;;d13;s13;s6s24;s1;s2;s7;s8;s9;s10;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:.8679,-.4978,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-1.7292,-2.0025,0;-2.5959,-1.5037,0;-.8639,-1.5012,0;-4.328,-1.5061,0;-.8653,-.5012,0;-3.4613,-2.0049,0;-4.3294,-.5062,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.732,-.0025,0;-3.4598,-3.0049,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.521,2.8763,0;-3.4641,-.0049,0;-5.1961,-.0074,0;-1.5181,1.8763,0;.8677,-.9978,0;.8679,2.0135,0;-1.7285,-2.5025,0;-2.5967,-1.0037,0;-.4305,-1.7506,0;-4.7606,-1.7568,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;-3.9598,-3.0056,0;-2.9598,-3.0042,0;-3.4591,-3.5049,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;-5.1969,.4926,0;

Duplicates CHEMBL111589

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111589.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111589.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111589.sdf

Formula	C₂₄H₃₂O₃
MW	368.51
InChIKey	UPVFFMLTSPBEBW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	6.0346
PSA	46.53
MR	113.924
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.10575
PM7_Total_Energy_ev	-4266.11596
PM7_Electronic_Energy_ev	-37321.74748
PM7_Dipole_Debye	5.44952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	412.41
PM7_COSMO_Volue_cubic_ang	501.82
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.7331279732408325
OPENEYE_Name	(2~{E},4~{E},6~{Z})-7-(7-methoxy-1,1,4,4-tetramethyl-tetralin-6-yl)-3-methyl-octa-2,4,6-trienoic acid
SMILES	c1c(c(cc2c1C(CCC2(C)C)(C)C)OC)C(=CC=CC(=CC(=O)O)C)C
Canonical_SMILES	COc1cc2c(cc1/C(=CC=CC(=CC(=O)O)C)/C)C(C)(C)CCC2(C)C
InChI	1/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-
AuxInfo	1/1/N:19,18,20,21,22,23,24,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,25,26,27/E:(3,4)(5,6)(25,26)/F:19,18,20,21,22,23,24,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,26,25,27/E:(3,4)(5,6)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;w7;s7;;s3w9;s8w10;s10;;s14;s4s14;s5s15;s11;s12;s16;s16;s17;s17;;d13;s13;s6s24;s1;s2;s7;s8;s9;s10;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:.8679,-.4978,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-1.7292,-2.0025,0;-2.5959,-1.5037,0;-.8639,-1.5012,0;-4.328,-1.5061,0;-.8653,-.5012,0;-3.4613,-2.0049,0;-4.3294,-.5062,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.732,-.0025,0;-3.4598,-3.0049,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.521,2.8763,0;-3.4641,-.0049,0;-5.1961,-.0074,0;-1.5181,1.8763,0;.8677,-.9978,0;.8679,2.0135,0;-1.7285,-2.5025,0;-2.5967,-1.0037,0;-.4305,-1.7506,0;-4.7606,-1.7568,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;-3.9598,-3.0056,0;-2.9598,-3.0042,0;-3.4591,-3.5049,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;-5.1969,.4926,0;
Duplicates	CHEMBL111589
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111589.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111589.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111589.sdf