CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101212 (1292)

Formula C₂₄H₂₈O₃

MW 364.48

InChIKey QJQLTVVRXSWODR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

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 6.09

logP 5.8039

PSA 46.53

MR 110.897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.54388

PM7_Total_Energy_ev -4211.90952

PM7_Electronic_Energy_ev -36310.52241

PM7_Dipole_Debye 4.6783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 388.72

PM7_COSMO_Volue_cubic_ang 477.42

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.777501893939394

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

SMILES c1cc(ccc1C(=C)c2cc3c(cc2OC)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES COc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C24H28O3/c1-15(16-7-9-17(10-8-16)22(25)26)18-13-19-20(14-21(18)27-6)24(4,5)12-11-23(19,2)3/h7-10,13-14H,1,11-12H2,2-6H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H28O3/c1-15(16-7-9-17(10-8-16)22(25)26)18-13-19-20(14-21(18)27-6)24(4,5)12-11-23(19,2)3/h7-10,13-14H,1,11-12H2,2-6H3,(H,25,26)

AuxInfo 1/1/N:13,20,21,22,23,24,1,2,3,4,16,17,5,6,14,7,8,9,10,11,12,15,18,19,25,26,27/E:(2,3)(4,5)(7,8)(9,10)(25,26)/F:13,20,21,22,23,24,1,2,3,4,16,17,5,6,14,7,8,9,10,11,12,15,18,19,26,25,27/E:(2,3)(4,5)(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s16;s10s16;s11s17;s18;s18;s19;s19;;d15;s15;s12s24;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;s26;/rC:-1.7296,-2.75,0;.0054,-2.7475,0;-1.7282,-3.7552,0;.0068,-3.7527,0;.8679,-.4978,0;.8679,1.5135,0;-.8628,-2.2512,0;-.86,-4.2616,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-1.732,-.0025,0;-.8653,-.5012,0;-.8586,-5.2616,0;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;-1.521,2.8763,0;.0082,-5.7604,0;-1.7239,-5.7629,0;-1.5181,1.8763,0;-2.1626,-2.4999,0;.4377,-2.4963,0;-2.1616,-4.0045,0;.4409,-4.0008,0;.8677,-.9978,0;.8679,2.0135,0;-1.7328,.4975,0;-2.1647,-.2531,0;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;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;-1.7232,-6.2629,0;

Duplicates CHEMBL101212

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101212.sdf

Formula	C₂₄H₂₈O₃
MW	364.48
InChIKey	QJQLTVVRXSWODR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
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	6.09
logP	5.8039
PSA	46.53
MR	110.897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.54388
PM7_Total_Energy_ev	-4211.90952
PM7_Electronic_Energy_ev	-36310.52241
PM7_Dipole_Debye	4.6783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	388.72
PM7_COSMO_Volue_cubic_ang	477.42
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.777501893939394
OPENEYE_Name	4-[1-(7-methoxy-1,1,4,4-tetramethyl-tetralin-6-yl)vinyl]benzoic acid
SMILES	c1cc(ccc1C(=C)c2cc3c(cc2OC)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	COc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C24H28O3/c1-15(16-7-9-17(10-8-16)22(25)26)18-13-19-20(14-21(18)27-6)24(4,5)12-11-23(19,2)3/h7-10,13-14H,1,11-12H2,2-6H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H28O3/c1-15(16-7-9-17(10-8-16)22(25)26)18-13-19-20(14-21(18)27-6)24(4,5)12-11-23(19,2)3/h7-10,13-14H,1,11-12H2,2-6H3,(H,25,26)
AuxInfo	1/1/N:13,20,21,22,23,24,1,2,3,4,16,17,5,6,14,7,8,9,10,11,12,15,18,19,25,26,27/E:(2,3)(4,5)(7,8)(9,10)(25,26)/F:13,20,21,22,23,24,1,2,3,4,16,17,5,6,14,7,8,9,10,11,12,15,18,19,26,25,27/E:(2,3)(4,5)(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s16;s10s16;s11s17;s18;s18;s19;s19;;d15;s15;s12s24;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;s26;/rC:-1.7296,-2.75,0;.0054,-2.7475,0;-1.7282,-3.7552,0;.0068,-3.7527,0;.8679,-.4978,0;.8679,1.5135,0;-.8628,-2.2512,0;-.86,-4.2616,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-1.732,-.0025,0;-.8653,-.5012,0;-.8586,-5.2616,0;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;-1.521,2.8763,0;.0082,-5.7604,0;-1.7239,-5.7629,0;-1.5181,1.8763,0;-2.1626,-2.4999,0;.4377,-2.4963,0;-2.1616,-4.0045,0;.4409,-4.0008,0;.8677,-.9978,0;.8679,2.0135,0;-1.7328,.4975,0;-2.1647,-.2531,0;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;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;-1.7232,-6.2629,0;
Duplicates	CHEMBL101212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101212.sdf