CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108402 (8982)

Formula C₂₂H₂₄O₂

MW 320.43

InChIKey XNAPXGWQBFMCAZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

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 5.62

logP 5.3686

PSA 37.3

MR 99.8743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.79397

PM7_Total_Energy_ev -3617.37822

PM7_Electronic_Energy_ev -28703.51336

PM7_Dipole_Debye 2.85885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 354.12

PM7_COSMO_Volue_cubic_ang 416.24

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.9059284845536366

OPENEYE_Name 4-[1-(1,1,7-trimethyltetralin-6-yl)vinyl]benzoic acid

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

Canonical_SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)CCCC2(C)C

InChI 1/C22H24O2/c1-14-12-20-18(6-5-11-22(20,3)4)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H24O2/c1-14-12-20-18(6-5-11-22(20,3)4)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)

AuxInfo 1/1/N:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,10,9,11,15,19,23,24/E:(3,4)(7,8)(9,10)(23,24)/F:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,10,9,11,15,19,24,23/E:(3,4)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;s10;s16;s17;s11s18;s12;s19;s19;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/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;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8675,1.5032,0;1.9555,2.276,0;3.724,2.8547,0;-.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;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;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;-2.3732,-5.8888,0;

Duplicates CHEMBL108402

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108402.sdf

Formula	C₂₂H₂₄O₂
MW	320.43
InChIKey	XNAPXGWQBFMCAZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
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	5.62
logP	5.3686
PSA	37.3
MR	99.8743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.79397
PM7_Total_Energy_ev	-3617.37822
PM7_Electronic_Energy_ev	-28703.51336
PM7_Dipole_Debye	2.85885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	354.12
PM7_COSMO_Volue_cubic_ang	416.24
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.9059284845536366
OPENEYE_Name	4-[1-(1,1,7-trimethyltetralin-6-yl)vinyl]benzoic acid
SMILES	c1cc(ccc1C(=C)c2cc3c(cc2C)C(CCC3)(C)C)C(=O)O
Canonical_SMILES	Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)CCCC2(C)C
InChI	1/C22H24O2/c1-14-12-20-18(6-5-11-22(20,3)4)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H24O2/c1-14-12-20-18(6-5-11-22(20,3)4)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)
AuxInfo	1/1/N:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,10,9,11,15,19,23,24/E:(3,4)(7,8)(9,10)(23,24)/F:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,10,9,11,15,19,24,23/E:(3,4)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;s10;s16;s17;s11s18;s12;s19;s19;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/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;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8675,1.5032,0;1.9555,2.276,0;3.724,2.8547,0;-.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;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;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;-2.3732,-5.8888,0;
Duplicates	CHEMBL108402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108402.sdf