CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108675 (9293)

Formula C₂₃H₃₀O₂

MW 338.49

InChIKey MHIOVLDVCKIPCY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 7

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 6.13

logP 5.8296

PSA 37.3

MR 105.896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.96278

PM7_Total_Energy_ev -3821.99274

PM7_Electronic_Energy_ev -28288.58145

PM7_Dipole_Debye 2.10941

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev 0.272

PM7_COSMO_Area_square_ang 429.97

PM7_COSMO_Volue_cubic_ang 464.47

PM7_Electron_Affinity_ev -0.272

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 2.109541890468668

OPENEYE_Name 8-[4-(3-phenylpropyl)phenyl]octanoic acid

SMILES c1ccc(cc1)CCCc2ccc(cc2)CCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCc1ccc(cc1)CCCc1ccccc1

InChI 1/C23H30O2/c24-23(25)15-8-3-1-2-5-12-21-16-18-22(19-17-21)14-9-13-20-10-6-4-7-11-20/h4,6-7,10-11,16-19H,1-3,5,8-9,12-15H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H30O2/c24-23(25)15-8-3-1-2-5-12-21-16-18-22(19-17-21)14-9-13-20-10-6-4-7-11-20/h4,6-7,10-11,16-19H,1-3,5,8-9,12-15H2,(H,24,25)

AuxInfo 1/1/N:23,21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,24,25/E:(6,7)(10,11)(16,17)(18,19)(24,25)/F:23,21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,25,24/E:(6,7)(10,11)(16,17)(18,19)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s13;s14s15;s16;s17;s19;s20;s21s22;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5079,0;.8675,6.5079,0;-.8675,7.5131,0;.8675,7.5131,0;0,2.0104,0;0,6.0104,0;0,8.0208,0;0,16.0208,0;0,3.0104,0;0,5.0104,0;0,9.0208,0;0,15.0208,0;0,4.0104,0;0,10.0208,0;0,14.0208,0;0,11.0208,0;0,13.0208,0;0,12.0208,0;.866,16.5208,0;-.866,16.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,6.2573,0;1.3001,6.2573,0;-1.3012,7.7618,0;1.3012,7.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,9.0208,0;.5,9.0208,0;.5,15.0208,0;-.5,15.0208,0;-.5,4.0104,0;.5,4.0104,0;-.5,10.0208,0;.5,10.0208,0;.5,14.0208,0;-.5,14.0208,0;-.5,11.0208,0;.5,11.0208,0;.5,13.0208,0;-.5,13.0208,0;-.5,12.0208,0;.5,12.0208,0;-.866,17.0208,0;

Duplicates CHEMBL108675

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108675.sdf

Formula	C₂₃H₃₀O₂
MW	338.49
InChIKey	MHIOVLDVCKIPCY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	7
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	6.13
logP	5.8296
PSA	37.3
MR	105.896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.96278
PM7_Total_Energy_ev	-3821.99274
PM7_Electronic_Energy_ev	-28288.58145
PM7_Dipole_Debye	2.10941
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	0.272
PM7_COSMO_Area_square_ang	429.97
PM7_COSMO_Volue_cubic_ang	464.47
PM7_Electron_Affinity_ev	-0.272
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	2.109541890468668
OPENEYE_Name	8-[4-(3-phenylpropyl)phenyl]octanoic acid
SMILES	c1ccc(cc1)CCCc2ccc(cc2)CCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCc1ccc(cc1)CCCc1ccccc1
InChI	1/C23H30O2/c24-23(25)15-8-3-1-2-5-12-21-16-18-22(19-17-21)14-9-13-20-10-6-4-7-11-20/h4,6-7,10-11,16-19H,1-3,5,8-9,12-15H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H30O2/c24-23(25)15-8-3-1-2-5-12-21-16-18-22(19-17-21)14-9-13-20-10-6-4-7-11-20/h4,6-7,10-11,16-19H,1-3,5,8-9,12-15H2,(H,24,25)
AuxInfo	1/1/N:23,21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,24,25/E:(6,7)(10,11)(16,17)(18,19)(24,25)/F:23,21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,25,24/E:(6,7)(10,11)(16,17)(18,19)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s13;s14s15;s16;s17;s19;s20;s21s22;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5079,0;.8675,6.5079,0;-.8675,7.5131,0;.8675,7.5131,0;0,2.0104,0;0,6.0104,0;0,8.0208,0;0,16.0208,0;0,3.0104,0;0,5.0104,0;0,9.0208,0;0,15.0208,0;0,4.0104,0;0,10.0208,0;0,14.0208,0;0,11.0208,0;0,13.0208,0;0,12.0208,0;.866,16.5208,0;-.866,16.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,6.2573,0;1.3001,6.2573,0;-1.3012,7.7618,0;1.3012,7.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,9.0208,0;.5,9.0208,0;.5,15.0208,0;-.5,15.0208,0;-.5,4.0104,0;.5,4.0104,0;-.5,10.0208,0;.5,10.0208,0;.5,14.0208,0;-.5,14.0208,0;-.5,11.0208,0;.5,11.0208,0;.5,13.0208,0;-.5,13.0208,0;-.5,12.0208,0;.5,12.0208,0;-.866,17.0208,0;
Duplicates	CHEMBL108675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108675.sdf