CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104416_p7 (4589)

Formula C₂₄H₂₁O₄

MW 373.43

InChIKey CAPHKVMHGPLJRK-JBADFFDJNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.2247

PSA 66.76

MR 111.007

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.01058

PM7_Total_Energy_ev -4413.40463

PM7_Electronic_Energy_ev -35383.09469

PM7_Dipole_Debye 30.44774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.891

PM7_LUMO_Energy_ev 1.587

PM7_COSMO_Area_square_ang 389.06

PM7_COSMO_Volue_cubic_ang 463.74

PM7_Electron_Affinity_ev -1.587

PM7_Ionization_Energy_ev 4.891

PM7_Energy_Gap_ev 6.478

PM7_Global_Hardness_ev 3.239

PM7_Global_Softness_ev 0.30873726458783574

PM7_Chemical_Potential_ev -1.652

PM7_Electronigativity_ev 1.652

PM7_Back_Donation_Energy_ev -0.80975

PM7_Electrophilicity_ev 0.42128805186786045

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

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)/p-1/fC24H21O4/q-1

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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL104416_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p7.sdf

Formula	C₂₄H₂₁O₄
MW	373.43
InChIKey	CAPHKVMHGPLJRK-JBADFFDJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.2247
PSA	66.76
MR	111.007
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.01058
PM7_Total_Energy_ev	-4413.40463
PM7_Electronic_Energy_ev	-35383.09469
PM7_Dipole_Debye	30.44774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.891
PM7_LUMO_Energy_ev	1.587
PM7_COSMO_Area_square_ang	389.06
PM7_COSMO_Volue_cubic_ang	463.74
PM7_Electron_Affinity_ev	-1.587
PM7_Ionization_Energy_ev	4.891
PM7_Energy_Gap_ev	6.478
PM7_Global_Hardness_ev	3.239
PM7_Global_Softness_ev	0.30873726458783574
PM7_Chemical_Potential_ev	-1.652
PM7_Electronigativity_ev	1.652
PM7_Back_Donation_Energy_ev	-0.80975
PM7_Electrophilicity_ev	0.42128805186786045
OPENEYE_Name	2-[4-[(~{E})-1-(3-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]acetate
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)/p-1/fC24H21O4/q-1
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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL104416_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104416_p7.sdf