CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110765 (11651)

Formula C₂₁H₂₆O₂

MW 310.44

InChIKey MJESSWLCBPUTER-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

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 5.15

logP 5.0494

PSA 37.3

MR 96.2818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.04581

PM7_Total_Energy_ev -3522.07241

PM7_Electronic_Energy_ev -24895.23697

PM7_Dipole_Debye 1.52205

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 388.65

PM7_COSMO_Volue_cubic_ang 421.63

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.1883524933687

OPENEYE_Name 7-[4-(2-phenylethyl)phenyl]heptanoic acid

SMILES c1ccc(cc1)CCc2ccc(cc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)CCc1ccccc1

InChI 1/C21H26O2/c22-21(23)11-7-2-1-4-10-19-13-16-20(17-14-19)15-12-18-8-5-3-6-9-18/h3,5-6,8-9,13-14,16-17H,1-2,4,7,10-12,15H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H26O2/c22-21(23)11-7-2-1-4-10-19-13-16-20(17-14-19)15-12-18-8-5-3-6-9-18/h3,5-6,8-9,13-14,16-17H,1-2,4,7,10-12,15H2,(H,22,23)

AuxInfo 1/1/N:20,21,1,18,2,3,19,4,5,16,17,14,8,9,15,6,7,10,12,11,13,22,23/E:(5,6)(8,9)(13,14)(16,17)(22,23)/F:20,21,1,18,2,3,19,4,5,16,17,14,8,9,15,6,7,10,12,11,13,23,22/E:(5,6)(8,9)(13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11s14;s12;s13;s16;s17;s18;s19s20;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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;0,14.0208,0;0,3.0104,0;0,4.0104,0;0,8.0208,0;0,13.0208,0;0,9.0208,0;0,12.0208,0;0,10.0208,0;0,11.0208,0;.866,14.5208,0;-.866,14.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,8.0208,0;.5,8.0208,0;.5,13.0208,0;-.5,13.0208,0;-.5,9.0208,0;.5,9.0208,0;.5,12.0208,0;-.5,12.0208,0;-.5,10.0208,0;.5,10.0208,0;.5,11.0208,0;-.5,11.0208,0;-.866,15.0208,0;

Duplicates CHEMBL110765

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110765.sdf

Formula	C₂₁H₂₆O₂
MW	310.44
InChIKey	MJESSWLCBPUTER-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
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	5.15
logP	5.0494
PSA	37.3
MR	96.2818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.04581
PM7_Total_Energy_ev	-3522.07241
PM7_Electronic_Energy_ev	-24895.23697
PM7_Dipole_Debye	1.52205
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	388.65
PM7_COSMO_Volue_cubic_ang	421.63
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.1883524933687
OPENEYE_Name	7-[4-(2-phenylethyl)phenyl]heptanoic acid
SMILES	c1ccc(cc1)CCc2ccc(cc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)CCc1ccccc1
InChI	1/C21H26O2/c22-21(23)11-7-2-1-4-10-19-13-16-20(17-14-19)15-12-18-8-5-3-6-9-18/h3,5-6,8-9,13-14,16-17H,1-2,4,7,10-12,15H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H26O2/c22-21(23)11-7-2-1-4-10-19-13-16-20(17-14-19)15-12-18-8-5-3-6-9-18/h3,5-6,8-9,13-14,16-17H,1-2,4,7,10-12,15H2,(H,22,23)
AuxInfo	1/1/N:20,21,1,18,2,3,19,4,5,16,17,14,8,9,15,6,7,10,12,11,13,22,23/E:(5,6)(8,9)(13,14)(16,17)(22,23)/F:20,21,1,18,2,3,19,4,5,16,17,14,8,9,15,6,7,10,12,11,13,23,22/E:(5,6)(8,9)(13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11s14;s12;s13;s16;s17;s18;s19s20;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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;0,14.0208,0;0,3.0104,0;0,4.0104,0;0,8.0208,0;0,13.0208,0;0,9.0208,0;0,12.0208,0;0,10.0208,0;0,11.0208,0;.866,14.5208,0;-.866,14.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,8.0208,0;.5,8.0208,0;.5,13.0208,0;-.5,13.0208,0;-.5,9.0208,0;.5,9.0208,0;.5,12.0208,0;-.5,12.0208,0;-.5,10.0208,0;.5,10.0208,0;.5,11.0208,0;-.5,11.0208,0;-.866,15.0208,0;
Duplicates	CHEMBL110765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110765.sdf