CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108811 (9441)

Formula C₂₂H₂₈O₂

MW 324.46

InChIKey UHGWRKCOAYPZGW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

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 5.64

logP 5.4395

PSA 37.3

MR 101.089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.04467

PM7_Total_Energy_ev -3672.03541

PM7_Electronic_Energy_ev -26677.99962

PM7_Dipole_Debye 1.54129

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 409.85

PM7_COSMO_Volue_cubic_ang 441.92

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 2.132926058563303

OPENEYE_Name 7-[4-(3-phenylpropyl)phenyl]heptanoic acid

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

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)CCCc1ccccc1

InChI 1/C22H28O2/c23-22(24)14-7-2-1-4-11-20-15-17-21(18-16-20)13-8-12-19-9-5-3-6-10-19/h3,5-6,9-10,15-18H,1-2,4,7-8,11-14H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H28O2/c23-22(24)14-7-2-1-4-11-20-15-17-21(18-16-20)13-8-12-19-9-5-3-6-10-19/h3,5-6,9-10,15-18H,1-2,4,7-8,11-14H2,(H,23,24)

AuxInfo 1/1/N:21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,23,24/E:(5,6)(9,10)(15,16)(17,18)(23,24)/F:21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,24,23/E:(5,6)(9,10)(15,16)(17,18)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s13;s14s15;s16;s17;s19;s20s21;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;s24;/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;0,15.0208,0;0,3.0104,0;0,5.0104,0;0,9.0208,0;0,14.0208,0;0,4.0104,0;0,10.0208,0;0,13.0208,0;0,11.0208,0;0,12.0208,0;.866,15.5208,0;-.866,15.5208,0;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;.5,14.0208,0;-.5,14.0208,0;-.5,4.0104,0;.5,4.0104,0;-.5,10.0208,0;.5,10.0208,0;.5,13.0208,0;-.5,13.0208,0;-.5,11.0208,0;.5,11.0208,0;.5,12.0208,0;-.5,12.0208,0;-.866,16.0208,0;

Duplicates CHEMBL108811

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108811.sdf

Formula	C₂₂H₂₈O₂
MW	324.46
InChIKey	UHGWRKCOAYPZGW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
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	5.64
logP	5.4395
PSA	37.3
MR	101.089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.04467
PM7_Total_Energy_ev	-3672.03541
PM7_Electronic_Energy_ev	-26677.99962
PM7_Dipole_Debye	1.54129
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	409.85
PM7_COSMO_Volue_cubic_ang	441.92
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	2.132926058563303
OPENEYE_Name	7-[4-(3-phenylpropyl)phenyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2ccc(cc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)CCCc1ccccc1
InChI	1/C22H28O2/c23-22(24)14-7-2-1-4-11-20-15-17-21(18-16-20)13-8-12-19-9-5-3-6-10-19/h3,5-6,9-10,15-18H,1-2,4,7-8,11-14H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H28O2/c23-22(24)14-7-2-1-4-11-20-15-17-21(18-16-20)13-8-12-19-9-5-3-6-10-19/h3,5-6,9-10,15-18H,1-2,4,7-8,11-14H2,(H,23,24)
AuxInfo	1/1/N:21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,23,24/E:(5,6)(9,10)(15,16)(17,18)(23,24)/F:21,22,1,19,2,3,20,18,4,5,16,14,15,17,8,9,6,7,10,12,11,13,24,23/E:(5,6)(9,10)(15,16)(17,18)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s13;s14s15;s16;s17;s19;s20s21;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;s24;/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;0,15.0208,0;0,3.0104,0;0,5.0104,0;0,9.0208,0;0,14.0208,0;0,4.0104,0;0,10.0208,0;0,13.0208,0;0,11.0208,0;0,12.0208,0;.866,15.5208,0;-.866,15.5208,0;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;.5,14.0208,0;-.5,14.0208,0;-.5,4.0104,0;.5,4.0104,0;-.5,10.0208,0;.5,10.0208,0;.5,13.0208,0;-.5,13.0208,0;-.5,11.0208,0;.5,11.0208,0;.5,12.0208,0;-.5,12.0208,0;-.866,16.0208,0;
Duplicates	CHEMBL108811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108811.sdf