CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109581 (10304)

Formula C₂₆H₃₆O₃

MW 396.57

InChIKey HNODNXQAYXJFMQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 4

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 6.81

logP 6.8148

PSA 46.53

MR 123.538

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.33397

PM7_Total_Energy_ev -4566.07703

PM7_Electronic_Energy_ev -42289.37931

PM7_Dipole_Debye 3.5647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 438.62

PM7_COSMO_Volue_cubic_ang 545.37

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.8839749107252803

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

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

Canonical_SMILES CCCOc1cc2c(cc1/C(=CC=CC(=CC(=O)O)C)/C)C(C)(C)CCC2(C)C

InChI 1/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-

AuxInfo 1/1/N:24,19,18,20,21,22,23,25,7,8,9,14,15,26,10,1,2,12,11,3,4,5,6,13,16,17,27,28,29/E:(4,5)(6,7)(27,28)/F:24,19,18,20,21,22,23,25,7,8,9,14,15,26,10,1,2,12,11,3,4,5,6,13,16,17,28,27,29/E:(4,5)(6,7)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;w7;s7;;s3w9;s8w10;s10;;s14;s4s14;s5s15;s11;s12;s16;s16;s17;s17;;s24;s25;d13;s13;s6s26;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;s25;s25;s26;s26;s28;/rC:.8679,-.4978,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.6461,-2.3759,0;-.6447,-3.3759,0;-1.5129,-1.8772,0;-1.5086,-4.8771,0;-1.5143,-.8772,0;-1.51,-3.8771,0;-.6419,-5.3759,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-2.381,-.3784,0;-2.3768,-3.3784,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8761,4.5032,0;-.8733,3.5032,0;-.8704,2.5032,0;.2234,-4.8747,0;-.6405,-6.3759,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;-.2135,-2.1253,0;-.2114,-3.6253,0;-1.9455,-2.1278,0;-1.9413,-5.1278,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-2.6304,-.8118,0;-2.1317,.055,0;-2.8144,-.129,0;-2.6262,-3.8117,0;-2.1274,-2.945,0;-2.8101,-3.129,0;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;-.3761,4.5046,0;-1.3761,4.5017,0;-.8776,5.0032,0;-1.3733,3.5017,0;-.3733,3.5046,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.2071,-6.6253,0;

Duplicates CHEMBL109581

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109581.sdf

Formula	C₂₆H₃₆O₃
MW	396.57
InChIKey	HNODNXQAYXJFMQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	4
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	6.81
logP	6.8148
PSA	46.53
MR	123.538
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.33397
PM7_Total_Energy_ev	-4566.07703
PM7_Electronic_Energy_ev	-42289.37931
PM7_Dipole_Debye	3.5647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	438.62
PM7_COSMO_Volue_cubic_ang	545.37
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.8839749107252803
OPENEYE_Name	(2~{E},4~{E},6~{Z})-3-methyl-7-(1,1,4,4-tetramethyl-7-propoxy-tetralin-6-yl)octa-2,4,6-trienoic acid
SMILES	c1c(c(cc2c1C(CCC2(C)C)(C)C)OCCC)C(=CC=CC(=CC(=O)O)C)C
Canonical_SMILES	CCCOc1cc2c(cc1/C(=CC=CC(=CC(=O)O)C)/C)C(C)(C)CCC2(C)C
InChI	1/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
AuxInfo	1/1/N:24,19,18,20,21,22,23,25,7,8,9,14,15,26,10,1,2,12,11,3,4,5,6,13,16,17,27,28,29/E:(4,5)(6,7)(27,28)/F:24,19,18,20,21,22,23,25,7,8,9,14,15,26,10,1,2,12,11,3,4,5,6,13,16,17,28,27,29/E:(4,5)(6,7)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;w7;s7;;s3w9;s8w10;s10;;s14;s4s14;s5s15;s11;s12;s16;s16;s17;s17;;s24;s25;d13;s13;s6s26;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;s25;s25;s26;s26;s28;/rC:.8679,-.4978,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.6461,-2.3759,0;-.6447,-3.3759,0;-1.5129,-1.8772,0;-1.5086,-4.8771,0;-1.5143,-.8772,0;-1.51,-3.8771,0;-.6419,-5.3759,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-2.381,-.3784,0;-2.3768,-3.3784,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8761,4.5032,0;-.8733,3.5032,0;-.8704,2.5032,0;.2234,-4.8747,0;-.6405,-6.3759,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;-.2135,-2.1253,0;-.2114,-3.6253,0;-1.9455,-2.1278,0;-1.9413,-5.1278,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-2.6304,-.8118,0;-2.1317,.055,0;-2.8144,-.129,0;-2.6262,-3.8117,0;-2.1274,-2.945,0;-2.8101,-3.129,0;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;-.3761,4.5046,0;-1.3761,4.5017,0;-.8776,5.0032,0;-1.3733,3.5017,0;-.3733,3.5046,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.2071,-6.6253,0;
Duplicates	CHEMBL109581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109581.sdf