CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106554 (6925)

Formula C₂₉H₂₈Cl₂O₆

MW 543.44

InChIKey WRELZVCXMISESA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.29

logP 7.0384

PSA 71.06

MR 145.491

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.69148

PM7_Total_Energy_ev -6244.22611

PM7_Electronic_Energy_ev -59847.21931

PM7_Dipole_Debye 4.17002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 496.31

PM7_COSMO_Volue_cubic_ang 650.79

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 3.1998600046051116

OPENEYE_Name methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)-5-phenyl-pent-1-enyl]-2-methoxy-benzoate

SMILES c1ccc(cc1)CCCC=C(c2cc(c(c(c2)Cl)OC)C(=O)OC)c3cc(c(c(c3)Cl)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cc(cc(c1OC)Cl)C(=CCCCc1ccccc1)c1cc(Cl)c(c(c1)C(=O)OC)OC

InChI 1/C29H28Cl2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3

InChI_3D 1S/C29H28Cl2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3

AuxInfo 1/0/N:23,24,25,26,1,2,3,29,28,4,5,27,19,6,7,8,9,14,10,11,20,12,13,17,18,15,16,21,22,36,37,30,31,32,33,34,35/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6s8;d7s9;s6;s7;d4s5;d12;d13;d8s15;d9s16;;s10s11d19;s12;s13;;;;;s14;s19;s27s28;d21;d22;s15s23;s16s24;s21s25;s22s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2483,6.1342,0;.0007,8.0117,0;2.383,4.6302,0;1.7358,8.0143,0;2.3816,5.6354,0;.866,7.5104,0;4.1166,5.6379,0;-.0037,9.0117,0;0,2.0104,0;4.118,4.6327,0;.8661,9.5156,0;3.2513,4.1238,0;1.7403,9.0194,0;0,6.0104,0;.866,6.5104,0;4.9811,6.1404,0;-.8711,9.5092,0;4.9906,3.1365,0;1.7256,11.0194,0;6.7132,6.1455,0;-1.7415,11.0067,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;4.9782,7.1404,0;-1.7357,9.0067,0;4.9862,4.1365,0;.8617,10.5155,0;5.8486,5.6429,0;-.874,10.5092,0;3.2527,3.1238,0;2.6056,9.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2476,6.6342,0;-.432,7.761,0;1.9496,4.3809,0;2.1685,7.7636,0;-.433,6.2604,0;4.4907,3.1343,0;5.4906,3.1387,0;4.9928,2.6366,0;1.4737,11.4513,0;1.9775,10.5874,0;2.1575,11.2713,0;6.9644,5.7132,0;7.1455,6.3967,0;6.4619,6.5777,0;-1.4928,11.4404,0;-1.9902,10.5729,0;-2.1752,11.2554,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates CHEMBL106554

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106554.sdf

Formula	C₂₉H₂₈Cl₂O₆
MW	543.44
InChIKey	WRELZVCXMISESA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.29
logP	7.0384
PSA	71.06
MR	145.491
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.69148
PM7_Total_Energy_ev	-6244.22611
PM7_Electronic_Energy_ev	-59847.21931
PM7_Dipole_Debye	4.17002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	496.31
PM7_COSMO_Volue_cubic_ang	650.79
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	3.1998600046051116
OPENEYE_Name	methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)-5-phenyl-pent-1-enyl]-2-methoxy-benzoate
SMILES	c1ccc(cc1)CCCC=C(c2cc(c(c(c2)Cl)OC)C(=O)OC)c3cc(c(c(c3)Cl)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(cc(c1OC)Cl)C(=CCCCc1ccccc1)c1cc(Cl)c(c(c1)C(=O)OC)OC
InChI	1/C29H28Cl2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3
InChI_3D	1S/C29H28Cl2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3
AuxInfo	1/0/N:23,24,25,26,1,2,3,29,28,4,5,27,19,6,7,8,9,14,10,11,20,12,13,17,18,15,16,21,22,36,37,30,31,32,33,34,35/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6s8;d7s9;s6;s7;d4s5;d12;d13;d8s15;d9s16;;s10s11d19;s12;s13;;;;;s14;s19;s27s28;d21;d22;s15s23;s16s24;s21s25;s22s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2483,6.1342,0;.0007,8.0117,0;2.383,4.6302,0;1.7358,8.0143,0;2.3816,5.6354,0;.866,7.5104,0;4.1166,5.6379,0;-.0037,9.0117,0;0,2.0104,0;4.118,4.6327,0;.8661,9.5156,0;3.2513,4.1238,0;1.7403,9.0194,0;0,6.0104,0;.866,6.5104,0;4.9811,6.1404,0;-.8711,9.5092,0;4.9906,3.1365,0;1.7256,11.0194,0;6.7132,6.1455,0;-1.7415,11.0067,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;4.9782,7.1404,0;-1.7357,9.0067,0;4.9862,4.1365,0;.8617,10.5155,0;5.8486,5.6429,0;-.874,10.5092,0;3.2527,3.1238,0;2.6056,9.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2476,6.6342,0;-.432,7.761,0;1.9496,4.3809,0;2.1685,7.7636,0;-.433,6.2604,0;4.4907,3.1343,0;5.4906,3.1387,0;4.9928,2.6366,0;1.4737,11.4513,0;1.9775,10.5874,0;2.1575,11.2713,0;6.9644,5.7132,0;7.1455,6.3967,0;6.4619,6.5777,0;-1.4928,11.4404,0;-1.9902,10.5729,0;-2.1752,11.2554,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	CHEMBL106554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106554.sdf