CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108185 (8748)

Formula C₂₄H₃₂O₂

MW 352.52

InChIKey YSPIAEYCAOTWRO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 6

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 6.63

logP 6.1525

PSA 37.3

MR 110.745

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.5797

PM7_Total_Energy_ev -3972.00155

PM7_Electronic_Energy_ev -31314.30075

PM7_Dipole_Debye 2.20937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev 0.262

PM7_COSMO_Area_square_ang 433.68

PM7_COSMO_Volue_cubic_ang 484.01

PM7_Electron_Affinity_ev -0.262

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 9.391

PM7_Global_Hardness_ev 4.6955

PM7_Global_Softness_ev 0.21296986476413587

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -1.173875

PM7_Electrophilicity_ev 2.0930595516984347

OPENEYE_Name 7-[4-[(4-~{tert}-butylphenyl)methyl]phenyl]heptanoic acid

SMILES c1cc(ccc1Cc2ccc(cc2)C(C)(C)C)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)C(C)(C)C

InChI 1/C24H32O2/c1-24(2,3)22-16-14-21(15-17-22)18-20-12-10-19(11-13-20)8-6-4-5-7-9-23(25)26/h10-17H,4-9,18H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H32O2/c1-24(2,3)22-16-14-21(15-17-22)18-20-12-10-19(11-13-20)8-6-4-5-7-9-23(25)26/h10-17H,4-9,18H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:14,15,16,22,23,20,21,18,19,5,6,1,2,3,4,7,8,17,11,9,10,12,13,24,25,26/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)(25,26)/F:14,15,16,22,23,20,21,18,19,5,6,1,2,3,4,7,8,17,11,9,10,12,13,24,26,25/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s11;s13;s18;s19;s20;s21s22;s12s14s15s16;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;0,9.0104,0;1,-6.5104,0;-1,-6.5104,0;0,-7.5104,0;0,-1.75,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-6.5104,0;.866,9.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-6.0104,0;1,-7.0104,0;1.5,-6.5104,0;-1,-7.0104,0;-1,-6.0104,0;-1.5,-6.5104,0;.5,-7.5104,0;-.5,-7.5104,0;0,-8.0104,0;.5,-1.75,0;-.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;

Duplicates CHEMBL108185

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108185.sdf

Formula	C₂₄H₃₂O₂
MW	352.52
InChIKey	YSPIAEYCAOTWRO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	6
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	6.63
logP	6.1525
PSA	37.3
MR	110.745
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.5797
PM7_Total_Energy_ev	-3972.00155
PM7_Electronic_Energy_ev	-31314.30075
PM7_Dipole_Debye	2.20937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	0.262
PM7_COSMO_Area_square_ang	433.68
PM7_COSMO_Volue_cubic_ang	484.01
PM7_Electron_Affinity_ev	-0.262
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	9.391
PM7_Global_Hardness_ev	4.6955
PM7_Global_Softness_ev	0.21296986476413587
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-1.173875
PM7_Electrophilicity_ev	2.0930595516984347
OPENEYE_Name	7-[4-[(4-~{tert}-butylphenyl)methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)C(C)(C)C)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)C(C)(C)C
InChI	1/C24H32O2/c1-24(2,3)22-16-14-21(15-17-22)18-20-12-10-19(11-13-20)8-6-4-5-7-9-23(25)26/h10-17H,4-9,18H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H32O2/c1-24(2,3)22-16-14-21(15-17-22)18-20-12-10-19(11-13-20)8-6-4-5-7-9-23(25)26/h10-17H,4-9,18H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:14,15,16,22,23,20,21,18,19,5,6,1,2,3,4,7,8,17,11,9,10,12,13,24,25,26/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)(25,26)/F:14,15,16,22,23,20,21,18,19,5,6,1,2,3,4,7,8,17,11,9,10,12,13,24,26,25/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s11;s13;s18;s19;s20;s21s22;s12s14s15s16;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;0,9.0104,0;1,-6.5104,0;-1,-6.5104,0;0,-7.5104,0;0,-1.75,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-6.5104,0;.866,9.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-6.0104,0;1,-7.0104,0;1.5,-6.5104,0;-1,-7.0104,0;-1,-6.0104,0;-1.5,-6.5104,0;.5,-7.5104,0;-.5,-7.5104,0;0,-8.0104,0;.5,-1.75,0;-.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;
Duplicates	CHEMBL108185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108185.sdf