CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189898 (2532039)

Formula C₂₆H₂₀Cl₂O₄

MW 467.35

InChIKey ULIUBAPMWBTFEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

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 7.53

logP 6.8307

PSA 63.6

MR 129.335

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.5992

PM7_Total_Energy_ev -5177.48834

PM7_Electronic_Energy_ev -40341.16233

PM7_Dipole_Debye 4.27973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 478.55

PM7_COSMO_Volue_cubic_ang 534.27

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 3.5165379034275706

OPENEYE_Name [4-[(~{E})-3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxy-2,6-dimethyl-phenyl] (~{E})-3-(4-chlorophenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)c2cc(c(c(c2O)C)OC(=O)C=Cc3ccc(cc3)Cl)C)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/C(=O)Oc1c(C)cc(c(c1C)O)C(=O)/C=C/c1ccc(cc1)Cl

InChI 1/C26H20Cl2O4/c1-16-15-22(23(29)13-7-18-3-9-20(27)10-4-18)25(31)17(2)26(16)32-24(30)14-8-19-5-11-21(28)12-6-19/h3-15,31H,1-2H3

InChI_3D 1S/C26H20Cl2O4/c1-16-15-22(23(29)13-7-18-3-9-20(27)10-4-18)25(31)17(2)26(16)32-24(30)14-8-19-5-11-21(28)12-6-19/h3-15,31H,1-2H3/b13-7+,14-8+

AuxInfo 1/0/N:25,26,1,2,3,4,19,20,5,6,7,8,21,22,9,13,14,10,11,17,18,12,23,24,15,16,31,32,27,28,29,30/E:(3,4)(5,6)(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;d9;s9;;s12d14;d13s14;s5d6;s7d8;s10;s11;w19;w20;s12s21;s22;s13;s14;d23;d24;s15;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;6.7178,-8.8802,0;7.5853,-7.3777,0;-.8675,1.5027,0;.8675,1.5027,0;7.5883,-9.3828,0;8.4558,-7.8803,0;1.7291,-4,0;;6.7207,-7.8802,0;1.7321,-3,0;2.5997,-4.5026,0;3.4672,-3.0001,0;2.5966,-2.4975,0;3.4731,-4.0052,0;0,2.0104,0;8.4618,-8.8854,0;0,-1,0;5.8547,-7.3802,0;.866,-1.5,0;5.8547,-6.3802,0;.866,-2.5,0;4.9887,-5.8802,0;2.5967,-5.5026,0;4.9801,-2.1206,0;0,-3,0;4.1226,-6.3802,0;2.5952,-1.4975,0;4.9887,-4.8802,0;0,3.0104,0;9.3278,-9.3854,0;-1.3001,.2469,0;1.3001,.2469,0;6.2844,-9.1296,0;7.5846,-6.8777,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5869,-9.8828,0;8.8881,-7.629,0;1.2958,-4.2494,0;-.433,-1.25,0;5.4217,-7.6302,0;1.299,-1.25,0;6.2877,-6.1302,0;2.0967,-5.5011,0;3.0967,-5.5041,0;2.5953,-6.0026,0;5.2314,-2.5529,0;4.7289,-1.6883,0;5.4124,-1.8693,0;3.0278,-1.2468,0;

Duplicates CHEMBL5189898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189898.sdf

Formula	C₂₆H₂₀Cl₂O₄
MW	467.35
InChIKey	ULIUBAPMWBTFEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
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	7.53
logP	6.8307
PSA	63.6
MR	129.335
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.5992
PM7_Total_Energy_ev	-5177.48834
PM7_Electronic_Energy_ev	-40341.16233
PM7_Dipole_Debye	4.27973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	478.55
PM7_COSMO_Volue_cubic_ang	534.27
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	3.5165379034275706
OPENEYE_Name	[4-[(~{E})-3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxy-2,6-dimethyl-phenyl] (~{E})-3-(4-chlorophenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)c2cc(c(c(c2O)C)OC(=O)C=Cc3ccc(cc3)Cl)C)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/C(=O)Oc1c(C)cc(c(c1C)O)C(=O)/C=C/c1ccc(cc1)Cl
InChI	1/C26H20Cl2O4/c1-16-15-22(23(29)13-7-18-3-9-20(27)10-4-18)25(31)17(2)26(16)32-24(30)14-8-19-5-11-21(28)12-6-19/h3-15,31H,1-2H3
InChI_3D	1S/C26H20Cl2O4/c1-16-15-22(23(29)13-7-18-3-9-20(27)10-4-18)25(31)17(2)26(16)32-24(30)14-8-19-5-11-21(28)12-6-19/h3-15,31H,1-2H3/b13-7+,14-8+
AuxInfo	1/0/N:25,26,1,2,3,4,19,20,5,6,7,8,21,22,9,13,14,10,11,17,18,12,23,24,15,16,31,32,27,28,29,30/E:(3,4)(5,6)(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;d9;s9;;s12d14;d13s14;s5d6;s7d8;s10;s11;w19;w20;s12s21;s22;s13;s14;d23;d24;s15;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;6.7178,-8.8802,0;7.5853,-7.3777,0;-.8675,1.5027,0;.8675,1.5027,0;7.5883,-9.3828,0;8.4558,-7.8803,0;1.7291,-4,0;;6.7207,-7.8802,0;1.7321,-3,0;2.5997,-4.5026,0;3.4672,-3.0001,0;2.5966,-2.4975,0;3.4731,-4.0052,0;0,2.0104,0;8.4618,-8.8854,0;0,-1,0;5.8547,-7.3802,0;.866,-1.5,0;5.8547,-6.3802,0;.866,-2.5,0;4.9887,-5.8802,0;2.5967,-5.5026,0;4.9801,-2.1206,0;0,-3,0;4.1226,-6.3802,0;2.5952,-1.4975,0;4.9887,-4.8802,0;0,3.0104,0;9.3278,-9.3854,0;-1.3001,.2469,0;1.3001,.2469,0;6.2844,-9.1296,0;7.5846,-6.8777,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5869,-9.8828,0;8.8881,-7.629,0;1.2958,-4.2494,0;-.433,-1.25,0;5.4217,-7.6302,0;1.299,-1.25,0;6.2877,-6.1302,0;2.0967,-5.5011,0;3.0967,-5.5041,0;2.5953,-6.0026,0;5.2314,-2.5529,0;4.7289,-1.6883,0;5.4124,-1.8693,0;3.0278,-1.2468,0;
Duplicates	CHEMBL5189898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189898.sdf