CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101302 (1388)

Formula C₂₆H₃₂O₂

MW 376.54

InChIKey LUWIOOCFGZAPTC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

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 7.38

logP 6.7478

PSA 37.3

MR 118.985

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.99282

PM7_Total_Energy_ev -4217.15365

PM7_Electronic_Energy_ev -38581.40426

PM7_Dipole_Debye 2.85487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 406.18

PM7_COSMO_Volue_cubic_ang 509.44

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.875862218999275

OPENEYE_Name 4-[1-(1,1,4,4-tetramethyl-7-propyl-tetralin-6-yl)vinyl]benzoic acid

SMILES c1cc(ccc1C(=C)c2cc3c(cc2CCC)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES CCCc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C26H32O2/c1-7-8-20-15-22-23(26(5,6)14-13-25(22,3)4)16-21(20)17(2)18-9-11-19(12-10-18)24(27)28/h9-12,15-16H,2,7-8,13-14H2,1,3-6H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H32O2/c1-7-8-20-15-22-23(26(5,6)14-13-25(22,3)4)16-21(20)17(2)18-9-11-19(12-10-18)24(27)28/h9-12,15-16H,2,7-8,13-14H2,1,3-6H3,(H,27,28)

AuxInfo 1/1/N:24,13,22,23,20,21,26,25,1,2,3,4,17,16,6,5,14,7,8,12,9,11,10,15,19,18,27,28/E:(3,4)(5,6)(9,10)(11,12)(27,28)/F:24,13,22,23,20,21,26,25,1,2,3,4,17,16,6,5,14,7,8,12,9,11,10,15,19,18,28,27/E:(3,4)(5,6)(9,10)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s16;s10s16;s11s17;s18;s18;s19;s19;;s12;s24s25;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;/rC:-2.3797,-2.3759,0;-.6447,-2.3734,0;-2.3782,-3.3811,0;-.6432,-3.3786,0;.8679,-.4978,0;.8679,1.5135,0;-1.5129,-1.8772,0;-1.51,-3.8875,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-2.381,-.3784,0;-1.5143,-.8772,0;-1.5086,-4.8875,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-2.6024,2.4982,0;-.8675,1.5032,0;-1.7349,2.0007,0;-.6419,-5.3863,0;-2.3739,-5.3888,0;-2.8127,-2.1259,0;-.2124,-2.1222,0;-2.8116,-3.6304,0;-.2091,-3.6267,0;.8677,-.9978,0;.8679,2.0135,0;-2.3817,.1216,0;-2.8137,-.629,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-2.8512,2.0644,0;-2.3537,2.9319,0;-3.0361,2.7469,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.4862,2.4344,0;-1.9837,1.567,0;-2.3732,-5.8888,0;

Duplicates CHEMBL101302

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101302.sdf

Formula	C₂₆H₃₂O₂
MW	376.54
InChIKey	LUWIOOCFGZAPTC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
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	7.38
logP	6.7478
PSA	37.3
MR	118.985
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.99282
PM7_Total_Energy_ev	-4217.15365
PM7_Electronic_Energy_ev	-38581.40426
PM7_Dipole_Debye	2.85487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	406.18
PM7_COSMO_Volue_cubic_ang	509.44
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.875862218999275
OPENEYE_Name	4-[1-(1,1,4,4-tetramethyl-7-propyl-tetralin-6-yl)vinyl]benzoic acid
SMILES	c1cc(ccc1C(=C)c2cc3c(cc2CCC)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	CCCc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C26H32O2/c1-7-8-20-15-22-23(26(5,6)14-13-25(22,3)4)16-21(20)17(2)18-9-11-19(12-10-18)24(27)28/h9-12,15-16H,2,7-8,13-14H2,1,3-6H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H32O2/c1-7-8-20-15-22-23(26(5,6)14-13-25(22,3)4)16-21(20)17(2)18-9-11-19(12-10-18)24(27)28/h9-12,15-16H,2,7-8,13-14H2,1,3-6H3,(H,27,28)
AuxInfo	1/1/N:24,13,22,23,20,21,26,25,1,2,3,4,17,16,6,5,14,7,8,12,9,11,10,15,19,18,27,28/E:(3,4)(5,6)(9,10)(11,12)(27,28)/F:24,13,22,23,20,21,26,25,1,2,3,4,17,16,6,5,14,7,8,12,9,11,10,15,19,18,28,27/E:(3,4)(5,6)(9,10)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s16;s10s16;s11s17;s18;s18;s19;s19;;s12;s24s25;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;/rC:-2.3797,-2.3759,0;-.6447,-2.3734,0;-2.3782,-3.3811,0;-.6432,-3.3786,0;.8679,-.4978,0;.8679,1.5135,0;-1.5129,-1.8772,0;-1.51,-3.8875,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-2.381,-.3784,0;-1.5143,-.8772,0;-1.5086,-4.8875,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-2.6024,2.4982,0;-.8675,1.5032,0;-1.7349,2.0007,0;-.6419,-5.3863,0;-2.3739,-5.3888,0;-2.8127,-2.1259,0;-.2124,-2.1222,0;-2.8116,-3.6304,0;-.2091,-3.6267,0;.8677,-.9978,0;.8679,2.0135,0;-2.3817,.1216,0;-2.8137,-.629,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-2.8512,2.0644,0;-2.3537,2.9319,0;-3.0361,2.7469,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.4862,2.4344,0;-1.9837,1.567,0;-2.3732,-5.8888,0;
Duplicates	CHEMBL101302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101302.sdf