CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111375 (12384)

Formula C₂₂H₂₁BrCl₂O₆

MW 532.21

InChIKey MDXZTEULLCCAPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

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 5.71

logP 5.8005

PSA 71.06

MR 124.067

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.9778

PM7_Total_Energy_ev -5512.49028

PM7_Electronic_Energy_ev -46142.19685

PM7_Dipole_Debye 3.72886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 468.03

PM7_COSMO_Volue_cubic_ang 545.62

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 3.399534423209763

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

SMILES c1c(cc(c(c1C(=O)OC)OC)Cl)C(=CCCBr)c2cc(c(c(c2)Cl)OC)C(=O)OC

Canonical_SMILES BrCCC=C(c1cc(Cl)c(c(c1)C(=O)OC)OC)c1cc(Cl)c(c(c1)C(=O)OC)OC

InChI 1/C22H21BrCl2O6/c1-28-19-15(21(26)30-3)8-12(10-17(19)24)14(6-5-7-23)13-9-16(22(27)31-4)20(29-2)18(25)11-13/h6,8-11H,5,7H2,1-4H3

InChI_3D 1S/C22H21BrCl2O6/c1-28-19-15(21(26)30-3)8-12(10-17(19)24)14(6-5-7-23)13-9-16(22(27)31-4)20(29-2)18(25)11-13/h6,8-11H,5,7H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,21,13,22,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,31,29,30,23,24,25,26,27,28/E:(1,2)(3,4)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClBrHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;s13;s21;d15;d16;s9s17;s10s18;s15s19;s16s20;s11;s12;s22;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;-3.2438,-2.6322,0;-.8675,1.5027,0;-1.5087,-2.6323,0;-.8675,.4975,0;-2.3792,-2.1297,0;.8675,.4975,0;-3.2467,-3.6323,0;.8675,1.5027,0;-2.3762,-4.1349,0;0,2.0104,0;-1.5028,-3.6374,0;-3.2485,.119,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.1135,-4.131,0;1.7379,3.0001,0;-1.5146,-5.6374,0;.8646,-1.5025,0;-4.9817,-5.6297,0;-4.1138,-.3822,0;-4.9791,-.8835,0;2.5995,.495,0;-4.9788,-3.6297,0;1.735,2.0001,0;-2.3792,-5.1348,0;1.7313,-1.0038,0;-4.1149,-5.131,0;0,3.0104,0;-.6367,-4.1374,0;-5.8444,-1.3847,0;0,-.5,0;-3.6768,-2.3822,0;-1.3012,1.7514,0;-1.0764,-2.381,0;-3.2492,.619,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.2633,-5.2051,0;-1.7659,-6.0697,0;-1.0823,-5.8887,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.7323,-6.0631,0;-5.2311,-5.1964,0;-5.4151,-5.8791,0;-4.3644,.0504,0;-3.8632,-.8149,0;-4.7285,-1.3161,0;-5.2297,-.4508,0;

Duplicates CHEMBL111375

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111375.sdf

Formula	C₂₂H₂₁BrCl₂O₆
MW	532.21
InChIKey	MDXZTEULLCCAPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
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	5.71
logP	5.8005
PSA	71.06
MR	124.067
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.9778
PM7_Total_Energy_ev	-5512.49028
PM7_Electronic_Energy_ev	-46142.19685
PM7_Dipole_Debye	3.72886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	468.03
PM7_COSMO_Volue_cubic_ang	545.62
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	3.399534423209763
OPENEYE_Name	methyl 5-[4-bromo-1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)but-1-enyl]-3-chloro-2-methoxy-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OC)Cl)C(=CCCBr)c2cc(c(c(c2)Cl)OC)C(=O)OC
Canonical_SMILES	BrCCC=C(c1cc(Cl)c(c(c1)C(=O)OC)OC)c1cc(Cl)c(c(c1)C(=O)OC)OC
InChI	1/C22H21BrCl2O6/c1-28-19-15(21(26)30-3)8-12(10-17(19)24)14(6-5-7-23)13-9-16(22(27)31-4)20(29-2)18(25)11-13/h6,8-11H,5,7H2,1-4H3
InChI_3D	1S/C22H21BrCl2O6/c1-28-19-15(21(26)30-3)8-12(10-17(19)24)14(6-5-7-23)13-9-16(22(27)31-4)20(29-2)18(25)11-13/h6,8-11H,5,7H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,21,13,22,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,31,29,30,23,24,25,26,27,28/E:(1,2)(3,4)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClBrHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;s13;s21;d15;d16;s9s17;s10s18;s15s19;s16s20;s11;s12;s22;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;-3.2438,-2.6322,0;-.8675,1.5027,0;-1.5087,-2.6323,0;-.8675,.4975,0;-2.3792,-2.1297,0;.8675,.4975,0;-3.2467,-3.6323,0;.8675,1.5027,0;-2.3762,-4.1349,0;0,2.0104,0;-1.5028,-3.6374,0;-3.2485,.119,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.1135,-4.131,0;1.7379,3.0001,0;-1.5146,-5.6374,0;.8646,-1.5025,0;-4.9817,-5.6297,0;-4.1138,-.3822,0;-4.9791,-.8835,0;2.5995,.495,0;-4.9788,-3.6297,0;1.735,2.0001,0;-2.3792,-5.1348,0;1.7313,-1.0038,0;-4.1149,-5.131,0;0,3.0104,0;-.6367,-4.1374,0;-5.8444,-1.3847,0;0,-.5,0;-3.6768,-2.3822,0;-1.3012,1.7514,0;-1.0764,-2.381,0;-3.2492,.619,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.2633,-5.2051,0;-1.7659,-6.0697,0;-1.0823,-5.8887,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.7323,-6.0631,0;-5.2311,-5.1964,0;-5.4151,-5.8791,0;-4.3644,.0504,0;-3.8632,-.8149,0;-4.7285,-1.3161,0;-5.2297,-.4508,0;
Duplicates	CHEMBL111375
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111375.sdf