CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101308 (1393)

Formula C₂₂H₂₄O₃

MW 336.43

InChIKey PBXZHEOVJMPKDY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 4.9648

PSA 54.37

MR 99.7018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.62876

PM7_Total_Energy_ev -3912.89885

PM7_Electronic_Energy_ev -31463.15781

PM7_Dipole_Debye 5.21202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 357.29

PM7_COSMO_Volue_cubic_ang 427.71

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 3.4608725161599234

OPENEYE_Name 4-(1,1,4,4-tetramethyltetralin-6-carbonyl)benzoic acid

SMILES c1cc(ccc1C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(cc1)C(=O)O

InChI 1/C22H24O3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)19(23)14-5-7-15(8-6-14)20(24)25/h5-10,13H,11-12H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H24O3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)19(23)14-5-7-15(8-6-14)20(24)25/h5-10,13H,11-12H2,1-4H3,(H,24,25)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,15,16,7,8,9,10,11,12,13,14,17,18,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(24,25)/F:19,20,21,22,1,2,3,4,5,6,15,16,7,8,9,10,11,12,13,14,17,18,23,25,24/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8s10;s9;;s15;s11s15;s12s16;s17;s17;s18;s18;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-1.7415,3.7482,0;-.0065,3.7532,0;-1.7444,4.7534,0;-.0094,4.7584,0;;.8679,-.4978,0;.8679,1.5135,0;-.8725,3.2532,0;-.8783,5.2636,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.8675,1.5032,0;-.8812,6.2636,0;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;-1.732,1.0007,0;-.0167,6.7661,0;-1.7487,6.7611,0;-2.1734,3.4963,0;.4269,3.5038,0;-2.1788,5.0008,0;.4236,5.0084,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-1.7502,7.2611,0;

Duplicates CHEMBL101308

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101308.sdf

Formula	C₂₂H₂₄O₃
MW	336.43
InChIKey	PBXZHEOVJMPKDY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	4.9648
PSA	54.37
MR	99.7018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.62876
PM7_Total_Energy_ev	-3912.89885
PM7_Electronic_Energy_ev	-31463.15781
PM7_Dipole_Debye	5.21202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	357.29
PM7_COSMO_Volue_cubic_ang	427.71
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	3.4608725161599234
OPENEYE_Name	4-(1,1,4,4-tetramethyltetralin-6-carbonyl)benzoic acid
SMILES	c1cc(ccc1C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(cc1)C(=O)O
InChI	1/C22H24O3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)19(23)14-5-7-15(8-6-14)20(24)25/h5-10,13H,11-12H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H24O3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)19(23)14-5-7-15(8-6-14)20(24)25/h5-10,13H,11-12H2,1-4H3,(H,24,25)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,15,16,7,8,9,10,11,12,13,14,17,18,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(24,25)/F:19,20,21,22,1,2,3,4,5,6,15,16,7,8,9,10,11,12,13,14,17,18,23,25,24/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8s10;s9;;s15;s11s15;s12s16;s17;s17;s18;s18;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-1.7415,3.7482,0;-.0065,3.7532,0;-1.7444,4.7534,0;-.0094,4.7584,0;;.8679,-.4978,0;.8679,1.5135,0;-.8725,3.2532,0;-.8783,5.2636,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.8675,1.5032,0;-.8812,6.2636,0;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;-1.732,1.0007,0;-.0167,6.7661,0;-1.7487,6.7611,0;-2.1734,3.4963,0;.4269,3.5038,0;-2.1788,5.0008,0;.4236,5.0084,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-1.7502,7.2611,0;
Duplicates	CHEMBL101308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101308.sdf