CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109847 (10613)

Formula C₂₅H₃₄O₃

MW 382.54

InChIKey FBMOYGVRPZARPX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 7

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 6.32

logP 6.4247

PSA 46.53

MR 118.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.9413

PM7_Total_Energy_ev -4416.11372

PM7_Electronic_Energy_ev -39901.8318

PM7_Dipole_Debye 3.62022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 427.5

PM7_COSMO_Volue_cubic_ang 526.47

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.8785005847593252

OPENEYE_Name (2~{E},4~{E},6~{Z})-7-(7-ethoxy-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)OCC)C(=CC=CC(=CC(=O)O)C)C

Canonical_SMILES CCOc1cc2c(cc1/C(=CC=CC(=CC(=O)O)C)/C)C(C)(C)CCC2(C)C

InChI 1/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-

AuxInfo 1/1/N:24,19,18,20,21,22,23,25,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,26,27,28/E:(4,5)(6,7)(26,27)/F:24,19,18,20,21,22,23,25,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,27,26,28/E:(4,5)(6,7)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;w7;s7;;s3w9;s8w10;s10;;s14;s4s14;s5s15;s11;s12;s16;s16;s17;s17;;s24;d13;s13;s6s25;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;s27;/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;-.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;-.3733,3.5046,0;-1.3733,3.5017,0;-.8747,4.0032,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.2071,-6.6253,0;

Duplicates CHEMBL109847

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109847.sdf

Formula	C₂₅H₃₄O₃
MW	382.54
InChIKey	FBMOYGVRPZARPX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	7
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	6.32
logP	6.4247
PSA	46.53
MR	118.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.9413
PM7_Total_Energy_ev	-4416.11372
PM7_Electronic_Energy_ev	-39901.8318
PM7_Dipole_Debye	3.62022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	427.5
PM7_COSMO_Volue_cubic_ang	526.47
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.8785005847593252
OPENEYE_Name	(2~{E},4~{E},6~{Z})-7-(7-ethoxy-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)OCC)C(=CC=CC(=CC(=O)O)C)C
Canonical_SMILES	CCOc1cc2c(cc1/C(=CC=CC(=CC(=O)O)C)/C)C(C)(C)CCC2(C)C
InChI	1/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-
AuxInfo	1/1/N:24,19,18,20,21,22,23,25,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,26,27,28/E:(4,5)(6,7)(26,27)/F:24,19,18,20,21,22,23,25,7,8,9,14,15,10,1,2,12,11,3,4,5,6,13,16,17,27,26,28/E:(4,5)(6,7)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;w7;s7;;s3w9;s8w10;s10;;s14;s4s14;s5s15;s11;s12;s16;s16;s17;s17;;s24;d13;s13;s6s25;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;s27;/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;-.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;-.3733,3.5046,0;-1.3733,3.5017,0;-.8747,4.0032,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.2071,-6.6253,0;
Duplicates	CHEMBL109847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109847.sdf