CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110629 (11495)

Formula C₂₅H₃₂O₂

MW 364.53

InChIKey PMIFCTYXFYHHCF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.88

logP 6.3681

PSA 37.3

MR 113.743

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.92306

PM7_Total_Energy_ev -4094.69344

PM7_Electronic_Energy_ev -37255.48724

PM7_Dipole_Debye 3.52218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 386.26

PM7_COSMO_Volue_cubic_ang 486.36

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.6374659685863873

OPENEYE_Name 4-[1-methyl-1-(1,1,4,4,7-pentamethyltetralin-6-yl)ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(c2cc3c(cc2C)C(CCC3(C)C)(C)C)(C)C

Canonical_SMILES Cc1cc2c(cc1C(c1ccc(cc1)C(=O)O)(C)C)C(C)(C)CCC2(C)C

InChI 1/C25H32O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)25(6,7)18-10-8-17(9-11-18)22(26)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H32O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)25(6,7)18-10-8-17(9-11-18)22(26)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,27)

AuxInfo 1/1/N:18,19,20,21,22,23,24,1,2,3,4,14,15,5,6,11,7,10,12,8,9,13,16,17,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)/F:18,19,20,21,22,23,24,1,2,3,4,14,15,5,6,11,7,10,12,8,9,13,16,17,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;;s14;s8s14;s9s15;s11;s16;s16;s17;s17;;;s10s12s23s24;d13;s13;s1;s2;s3;s4;s5;s6;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;s27;/rC:-3.917,4.2521,0;-4.7801,2.7471,0;-3.045,3.752,0;-3.9081,2.247,0;.8679,-.4978,0;.8679,1.5135,0;-4.7801,3.7471,0;1.7371,0,0;1.7358,1.0057,0;-3.0361,2.7469,0;;0,1.0057,0;-5.6476,4.2446,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.5143,-.8772,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.0206,2.7438,0;-2.0156,1.0088,0;-1.5181,1.8763,0;-5.6505,5.2446,0;-6.5121,3.7421,0;-3.9191,4.7521,0;-5.2128,2.4964,0;-2.6134,4.0046,0;-3.9082,1.747,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;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;-1.4543,2.9925,0;-.5868,2.495,0;-.7718,3.1775,0;-1.5818,.7601,0;-2.4493,1.2576,0;-2.2643,.5751,0;-6.9459,3.9908,0;

Duplicates CHEMBL110629

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110629.sdf

Formula	C₂₅H₃₂O₂
MW	364.53
InChIKey	PMIFCTYXFYHHCF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.88
logP	6.3681
PSA	37.3
MR	113.743
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.92306
PM7_Total_Energy_ev	-4094.69344
PM7_Electronic_Energy_ev	-37255.48724
PM7_Dipole_Debye	3.52218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	386.26
PM7_COSMO_Volue_cubic_ang	486.36
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.6374659685863873
OPENEYE_Name	4-[1-methyl-1-(1,1,4,4,7-pentamethyltetralin-6-yl)ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(c2cc3c(cc2C)C(CCC3(C)C)(C)C)(C)C
Canonical_SMILES	Cc1cc2c(cc1C(c1ccc(cc1)C(=O)O)(C)C)C(C)(C)CCC2(C)C
InChI	1/C25H32O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)25(6,7)18-10-8-17(9-11-18)22(26)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H32O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)25(6,7)18-10-8-17(9-11-18)22(26)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,27)
AuxInfo	1/1/N:18,19,20,21,22,23,24,1,2,3,4,14,15,5,6,11,7,10,12,8,9,13,16,17,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)/F:18,19,20,21,22,23,24,1,2,3,4,14,15,5,6,11,7,10,12,8,9,13,16,17,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;;s14;s8s14;s9s15;s11;s16;s16;s17;s17;;;s10s12s23s24;d13;s13;s1;s2;s3;s4;s5;s6;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;s27;/rC:-3.917,4.2521,0;-4.7801,2.7471,0;-3.045,3.752,0;-3.9081,2.247,0;.8679,-.4978,0;.8679,1.5135,0;-4.7801,3.7471,0;1.7371,0,0;1.7358,1.0057,0;-3.0361,2.7469,0;;0,1.0057,0;-5.6476,4.2446,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.5143,-.8772,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.0206,2.7438,0;-2.0156,1.0088,0;-1.5181,1.8763,0;-5.6505,5.2446,0;-6.5121,3.7421,0;-3.9191,4.7521,0;-5.2128,2.4964,0;-2.6134,4.0046,0;-3.9082,1.747,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;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;-1.4543,2.9925,0;-.5868,2.495,0;-.7718,3.1775,0;-1.5818,.7601,0;-2.4493,1.2576,0;-2.2643,.5751,0;-6.9459,3.9908,0;
Duplicates	CHEMBL110629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110629.sdf