CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108267 (8834)

Formula C₂₅H₂₆Br₂O₆

MW 582.28

InChIKey AOWVWMIRQMKTRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 60

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 2

XLogP3 0

XLogP 6.68

logP 6.59

PSA 71.06

MR 135.524

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.29238

PM7_Total_Energy_ev -5636.3778

PM7_Electronic_Energy_ev -50554.94365

PM7_Dipole_Debye 4.08816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 494.52

PM7_COSMO_Volue_cubic_ang 594.59

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 3.175856359393232

OPENEYE_Name methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)hepta-1,6-dienyl]-2-methoxy-benzoate

SMILES c1c(cc(c(c1C(=O)OC)OC)Br)C(=CCCCC=C)c2cc(c(c(c2)Br)OC)C(=O)OC

Canonical_SMILES C=CCCCC=C(c1cc(Br)c(c(c1)C(=O)OC)OC)c1cc(Br)c(c(c1)C(=O)OC)OC

InChI 1/C25H26Br2O6/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/h6,10-14H,1,7-9H2,2-5H3

InChI_3D 1S/C25H26Br2O6/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/h6,10-14H,1,7-9H2,2-5H3

AuxInfo 1/0/N:13,19,20,21,22,14,23,25,24,15,1,2,3,4,5,6,16,7,8,11,12,9,10,17,18,32,33,26,27,28,29,30,31/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:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;d13;;s5s6d15;s7;s8;;;;;s14;s15;s23s24;d17;d18;s9s19;s10s20;s17s21;s18s22;s11;s12;s1;s2;s3;s4;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/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;-6.7083,-2.886,0;-6.7097,-1.886,0;-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;-5.8444,-1.3847,0;-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;0,-.5,0;-3.6768,-2.3822,0;-1.3012,1.7514,0;-1.0764,-2.381,0;-7.1409,-3.1366,0;-6.2749,-3.1354,0;-7.1431,-1.6366,0;-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;-6.095,-.9521,0;-5.5938,-1.8174,0;-3.8632,-.8149,0;-4.3644,.0504,0;-5.2297,-.4508,0;-4.7285,-1.3161,0;

Duplicates CHEMBL108267

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108267.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108267.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108267.sdf

Formula	C₂₅H₂₆Br₂O₆
MW	582.28
InChIKey	AOWVWMIRQMKTRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	60
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	2
XLogP3	0
XLogP	6.68
logP	6.59
PSA	71.06
MR	135.524
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.29238
PM7_Total_Energy_ev	-5636.3778
PM7_Electronic_Energy_ev	-50554.94365
PM7_Dipole_Debye	4.08816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	494.52
PM7_COSMO_Volue_cubic_ang	594.59
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	3.175856359393232
OPENEYE_Name	methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)hepta-1,6-dienyl]-2-methoxy-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OC)Br)C(=CCCCC=C)c2cc(c(c(c2)Br)OC)C(=O)OC
Canonical_SMILES	C=CCCCC=C(c1cc(Br)c(c(c1)C(=O)OC)OC)c1cc(Br)c(c(c1)C(=O)OC)OC
InChI	1/C25H26Br2O6/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/h6,10-14H,1,7-9H2,2-5H3
InChI_3D	1S/C25H26Br2O6/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/h6,10-14H,1,7-9H2,2-5H3
AuxInfo	1/0/N:13,19,20,21,22,14,23,25,24,15,1,2,3,4,5,6,16,7,8,11,12,9,10,17,18,32,33,26,27,28,29,30,31/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:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;d13;;s5s6d15;s7;s8;;;;;s14;s15;s23s24;d17;d18;s9s19;s10s20;s17s21;s18s22;s11;s12;s1;s2;s3;s4;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/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;-6.7083,-2.886,0;-6.7097,-1.886,0;-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;-5.8444,-1.3847,0;-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;0,-.5,0;-3.6768,-2.3822,0;-1.3012,1.7514,0;-1.0764,-2.381,0;-7.1409,-3.1366,0;-6.2749,-3.1354,0;-7.1431,-1.6366,0;-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;-6.095,-.9521,0;-5.5938,-1.8174,0;-3.8632,-.8149,0;-4.3644,.0504,0;-5.2297,-.4508,0;-4.7285,-1.3161,0;
Duplicates	CHEMBL108267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108267.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108267.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108267.sdf