CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110359 (11194)

Formula C₂₅H₂₈Cl₂O₆

MW 495.4

InChIKey BLBHGUJDTWXHFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 6.9

logP 6.5958

PSA 71.06

MR 130.618

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.4865

PM7_Total_Energy_ev -5753.46553

PM7_Electronic_Energy_ev -51942.27558

PM7_Dipole_Debye 5.1998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 486.14

PM7_COSMO_Volue_cubic_ang 591.18

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -5.365

PM7_Electronigativity_ev 5.365

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 3.261924864007253

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

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

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

InChI 1/C25H28Cl2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3

InChI_3D 1S/C25H28Cl2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3

AuxInfo 1/0/N:17,18,19,20,21,23,25,24,22,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,32,33,26,27,28,29,30,31/E:(2,3)(4,5)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;s13;s17;s22;s23s24;d15;d16;s9s18;s10s19;s15s20;s16s21;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-2.5959,-1.5063,0;-.8675,1.5027,0;-.8608,-1.5064,0;-.8675,.4975,0;-1.7313,-1.0038,0;.8675,.4975,0;-2.5988,-2.5063,0;.8675,1.5027,0;-1.7283,-3.0089,0;0,2.0104,0;-.8549,-2.5115,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4656,-3.0051,0;-2.6068,5.495,0;1.7379,3.0001,0;-.8667,-4.5115,0;.8646,-1.5025,0;-4.3338,-4.5038,0;-2.601,1.495,0;-2.6054,4.495,0;-2.6025,2.495,0;-2.6039,3.495,0;2.5995,.495,0;-4.3309,-2.5038,0;1.735,2.0001,0;-1.7313,-4.0089,0;1.7313,-1.0038,0;-3.467,-4.0051,0;0,3.0104,0;.0111,-3.0115,0;0,-.5,0;-3.029,-1.2563,0;-1.3012,1.7514,0;-.4285,-1.2551,0;-3.0322,.2444,0;-2.1068,5.4957,0;-3.1068,5.4943,0;-2.6075,5.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6154,-4.0792,0;-1.118,-4.9437,0;-.4345,-4.7627,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0844,-4.9372,0;-4.5832,-4.0704,0;-4.7672,-4.7532,0;-2.101,1.4957,0;-3.101,1.4943,0;-3.1054,4.4943,0;-2.1054,4.4957,0;-2.1025,2.4957,0;-3.1025,2.4943,0;-3.1039,3.4943,0;-2.1039,3.4957,0;

Duplicates CHEMBL110359

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110359.sdf

Formula	C₂₅H₂₈Cl₂O₆
MW	495.4
InChIKey	BLBHGUJDTWXHFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	6.9
logP	6.5958
PSA	71.06
MR	130.618
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.4865
PM7_Total_Energy_ev	-5753.46553
PM7_Electronic_Energy_ev	-51942.27558
PM7_Dipole_Debye	5.1998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	486.14
PM7_COSMO_Volue_cubic_ang	591.18
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-5.365
PM7_Electronigativity_ev	5.365
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	3.261924864007253
OPENEYE_Name	methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)hept-1-enyl]-2-methoxy-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OC)Cl)C(=CCCCCC)c2cc(c(c(c2)Cl)OC)C(=O)OC
Canonical_SMILES	CCCCCC=C(c1cc(Cl)c(c(c1)C(=O)OC)OC)c1cc(Cl)c(c(c1)C(=O)OC)OC
InChI	1/C25H28Cl2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3
InChI_3D	1S/C25H28Cl2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3
AuxInfo	1/0/N:17,18,19,20,21,23,25,24,22,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,32,33,26,27,28,29,30,31/E:(2,3)(4,5)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;s13;s17;s22;s23s24;d15;d16;s9s18;s10s19;s15s20;s16s21;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-2.5959,-1.5063,0;-.8675,1.5027,0;-.8608,-1.5064,0;-.8675,.4975,0;-1.7313,-1.0038,0;.8675,.4975,0;-2.5988,-2.5063,0;.8675,1.5027,0;-1.7283,-3.0089,0;0,2.0104,0;-.8549,-2.5115,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4656,-3.0051,0;-2.6068,5.495,0;1.7379,3.0001,0;-.8667,-4.5115,0;.8646,-1.5025,0;-4.3338,-4.5038,0;-2.601,1.495,0;-2.6054,4.495,0;-2.6025,2.495,0;-2.6039,3.495,0;2.5995,.495,0;-4.3309,-2.5038,0;1.735,2.0001,0;-1.7313,-4.0089,0;1.7313,-1.0038,0;-3.467,-4.0051,0;0,3.0104,0;.0111,-3.0115,0;0,-.5,0;-3.029,-1.2563,0;-1.3012,1.7514,0;-.4285,-1.2551,0;-3.0322,.2444,0;-2.1068,5.4957,0;-3.1068,5.4943,0;-2.6075,5.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6154,-4.0792,0;-1.118,-4.9437,0;-.4345,-4.7627,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0844,-4.9372,0;-4.5832,-4.0704,0;-4.7672,-4.7532,0;-2.101,1.4957,0;-3.101,1.4943,0;-3.1054,4.4943,0;-2.1054,4.4957,0;-2.1025,2.4957,0;-3.1025,2.4943,0;-3.1039,3.4943,0;-2.1039,3.4957,0;
Duplicates	CHEMBL110359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110359.sdf