CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104416_p0 (4588)

Formula C₂₄H₂₂O₄

MW 374.44

InChIKey CAPHKVMHGPLJRK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.2247

PSA 66.76

MR 111.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.42374

PM7_Total_Energy_ev -4425.22993

PM7_Electronic_Energy_ev -35730.92368

PM7_Dipole_Debye 3.46764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 390.33

PM7_COSMO_Volue_cubic_ang 465.63

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 2.314248301630435

OPENEYE_Name 2-[4-[(~{E})-1-(3-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]acetic acid

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)OCC(=O)O)c3cccc(c3)O)CC

Canonical_SMILES CC/C(=C(c1cccc(c1)O)/c1ccc(cc1)OCC(=O)O)/c1ccccc1

InChI 1/C24H22O4/c1-2-22(17-7-4-3-5-8-17)24(19-9-6-10-20(25)15-19)18-11-13-21(14-12-18)28-16-23(26)27/h3-15,25H,2,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H22O4/c1-2-22(17-7-4-3-5-8-17)24(19-9-6-10-20(25)15-19)18-11-13-21(14-12-18)28-16-23(26)27/h3-15,25H,2,16H2,1H3,(H,26,27)/b24-22+

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,10,8,9,11,12,13,24,15,14,16,18,17,20,21,19,26,25,27,28/E:(4,5)(7,8)(11,12)(13,14)(26,27)/F:22,23,1,2,3,4,5,6,7,10,8,9,11,12,13,24,15,14,16,18,17,20,21,19,26,27,25,28/E:(4,5)(7,8)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;s8d9;d5s6;s7d13;s11d12;d10s13;s14s16;s15w19;;;s20s22;s21;d21;s18;s21;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;4.1166,2.6379,0;-.8675,1.5027,0;.8675,1.5027,0;3.2483,3.1342,0;-.0015,5.7579,0;1.7335,5.7579,0;4.118,1.6327,0;-.0015,6.7631,0;1.7335,6.7631,0;2.383,1.6302,0;.866,5.2604,0;0,2.0104,0;2.3816,2.6354,0;.866,7.2708,0;3.2513,1.1238,0;.866,3.5104,0;0,3.0104,0;-.866,9.2708,0;-1.7321,4.0104,0;-.866,3.5104,0;0,8.7708,0;-.866,10.2708,0;3.2527,.1238,0;-1.7321,8.7708,0;.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.5489,2.8892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2476,3.6342,0;-.4341,5.5073,0;2.1662,5.5073,0;4.5521,1.3846,0;-.4352,7.0118,0;2.1673,7.0118,0;1.9496,1.3809,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-1.116,3.0774,0;-.616,3.9434,0;.25,9.2038,0;-.25,8.3378,0;3.6861,-.1256,0;-2.1651,9.0208,0;

Duplicates CHEMBL104416_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p0.sdf

Formula	C₂₄H₂₂O₄
MW	374.44
InChIKey	CAPHKVMHGPLJRK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.2247
PSA	66.76
MR	111.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.42374
PM7_Total_Energy_ev	-4425.22993
PM7_Electronic_Energy_ev	-35730.92368
PM7_Dipole_Debye	3.46764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	390.33
PM7_COSMO_Volue_cubic_ang	465.63
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	2.314248301630435
OPENEYE_Name	2-[4-[(~{E})-1-(3-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]acetic acid
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)OCC(=O)O)c3cccc(c3)O)CC
Canonical_SMILES	CC/C(=C(c1cccc(c1)O)/c1ccc(cc1)OCC(=O)O)/c1ccccc1
InChI	1/C24H22O4/c1-2-22(17-7-4-3-5-8-17)24(19-9-6-10-20(25)15-19)18-11-13-21(14-12-18)28-16-23(26)27/h3-15,25H,2,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H22O4/c1-2-22(17-7-4-3-5-8-17)24(19-9-6-10-20(25)15-19)18-11-13-21(14-12-18)28-16-23(26)27/h3-15,25H,2,16H2,1H3,(H,26,27)/b24-22+
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,10,8,9,11,12,13,24,15,14,16,18,17,20,21,19,26,25,27,28/E:(4,5)(7,8)(11,12)(13,14)(26,27)/F:22,23,1,2,3,4,5,6,7,10,8,9,11,12,13,24,15,14,16,18,17,20,21,19,26,27,25,28/E:(4,5)(7,8)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;s8d9;d5s6;s7d13;s11d12;d10s13;s14s16;s15w19;;;s20s22;s21;d21;s18;s21;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;4.1166,2.6379,0;-.8675,1.5027,0;.8675,1.5027,0;3.2483,3.1342,0;-.0015,5.7579,0;1.7335,5.7579,0;4.118,1.6327,0;-.0015,6.7631,0;1.7335,6.7631,0;2.383,1.6302,0;.866,5.2604,0;0,2.0104,0;2.3816,2.6354,0;.866,7.2708,0;3.2513,1.1238,0;.866,3.5104,0;0,3.0104,0;-.866,9.2708,0;-1.7321,4.0104,0;-.866,3.5104,0;0,8.7708,0;-.866,10.2708,0;3.2527,.1238,0;-1.7321,8.7708,0;.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.5489,2.8892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2476,3.6342,0;-.4341,5.5073,0;2.1662,5.5073,0;4.5521,1.3846,0;-.4352,7.0118,0;2.1673,7.0118,0;1.9496,1.3809,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-1.116,3.0774,0;-.616,3.9434,0;.25,9.2038,0;-.25,8.3378,0;3.6861,-.1256,0;-2.1651,9.0208,0;
Duplicates	CHEMBL104416_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p0.sdf