CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111482 (12515)

Formula C₂₅H₂₈Br₂O₆

MW 584.3

InChIKey ORTVMPUYPAQTHG-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 2

XLogP3 0

XLogP 7.26

logP 6.814

PSA 71.06

MR 135.998

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.78392

PM7_Total_Energy_ev -5664.23747

PM7_Electronic_Energy_ev -51741.13586

PM7_Dipole_Debye 4.73726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 495.49

PM7_COSMO_Volue_cubic_ang 601.22

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.989896272285251

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

SMILES c1c(c(c(cc1Br)C(=O)OC)OC)C(=CCCCCC)c2cc(cc(c2OC)C(=O)OC)Br

Canonical_SMILES CCCCCC=C(c1cc(Br)cc(c1OC)C(=O)OC)c1cc(Br)cc(c1OC)C(=O)OC

InChI 1/C25H28Br2O6/c1-6-7-8-9-10-17(18-11-15(26)13-20(22(18)30-2)24(28)32-4)19-12-16(27)14-21(23(19)31-3)25(29)33-5/h10-14H,6-9H2,1-5H3

InChI_3D 1S/C25H28Br2O6/c1-6-7-8-9-10-17(18-11-15(26)13-20(22(18)30-2)24(28)32-4)19-12-16(27)14-21(23(19)31-3)25(29)33-5/h10-14H,6-9H2,1-5H3

AuxInfo 1/0/N:17,18,19,20,21,23,25,24,22,13,1,2,3,4,11,12,14,5,6,7,8,9,10,15,16,32,33,26,27,28,29,30,31/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:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s5d7;s6d8;s1d3;s2d4;;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:-.8675,1.5027,0;-4.1201,.3664,0;.8675,1.5027,0;-4.9876,1.869,0;-.8675,.4975,0;-3.2496,.869,0;.8675,.4975,0;-4.1171,2.3716,0;;-3.2525,1.8691,0;0,2.0104,0;-4.9936,.8639,0;-1.7313,-1.0038,0;-1.7328,-.0038,0;2.3818,-.3797,0;-4.1146,4.1216,0;-.5916,-4.9662,0;.866,-1.5,0;-2.3865,3.3691,0;3.25,1.119,0;-4.9784,5.6229,0;-2.5966,-1.505,0;-1.0929,-4.1009,0;-2.0954,-2.3703,0;-1.5941,-3.2356,0;2.3803,-1.3797,0;-3.2478,4.6203,0;0,-1,0;-2.3865,2.3691,0;3.2485,.119,0;-4.9799,4.6229,0;0,3.0104,0;-5.8596,.3639,0;-1.3012,1.7514,0;-4.1187,-.1336,0;1.3012,1.7514,0;-5.4199,2.1203,0;-1.298,-1.2531,0;-1.0243,-5.2168,0;-.159,-4.7156,0;-.341,-5.3989,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.8865,3.3691,0;-1.8865,3.3691,0;-2.3865,3.8691,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;-5.4784,5.6236,0;-4.4784,5.6221,0;-4.9777,6.1228,0;-3.0293,-1.7556,0;-2.8473,-1.0724,0;-.6602,-3.8503,0;-1.5255,-4.3515,0;-2.528,-2.6209,0;-1.6627,-2.1197,0;-1.1615,-2.985,0;-2.0268,-3.4862,0;

Duplicates CHEMBL111482

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111482.sdf

Formula	C₂₅H₂₈Br₂O₆
MW	584.3
InChIKey	ORTVMPUYPAQTHG-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	2
XLogP3	0
XLogP	7.26
logP	6.814
PSA	71.06
MR	135.998
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.78392
PM7_Total_Energy_ev	-5664.23747
PM7_Electronic_Energy_ev	-51741.13586
PM7_Dipole_Debye	4.73726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	495.49
PM7_COSMO_Volue_cubic_ang	601.22
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.989896272285251
OPENEYE_Name	methyl 5-bromo-3-[1-(5-bromo-2-methoxy-3-methoxycarbonyl-phenyl)hept-1-enyl]-2-methoxy-benzoate
SMILES	c1c(c(c(cc1Br)C(=O)OC)OC)C(=CCCCCC)c2cc(cc(c2OC)C(=O)OC)Br
Canonical_SMILES	CCCCCC=C(c1cc(Br)cc(c1OC)C(=O)OC)c1cc(Br)cc(c1OC)C(=O)OC
InChI	1/C25H28Br2O6/c1-6-7-8-9-10-17(18-11-15(26)13-20(22(18)30-2)24(28)32-4)19-12-16(27)14-21(23(19)31-3)25(29)33-5/h10-14H,6-9H2,1-5H3
InChI_3D	1S/C25H28Br2O6/c1-6-7-8-9-10-17(18-11-15(26)13-20(22(18)30-2)24(28)32-4)19-12-16(27)14-21(23(19)31-3)25(29)33-5/h10-14H,6-9H2,1-5H3
AuxInfo	1/0/N:17,18,19,20,21,23,25,24,22,13,1,2,3,4,11,12,14,5,6,7,8,9,10,15,16,32,33,26,27,28,29,30,31/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:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s5d7;s6d8;s1d3;s2d4;;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:-.8675,1.5027,0;-4.1201,.3664,0;.8675,1.5027,0;-4.9876,1.869,0;-.8675,.4975,0;-3.2496,.869,0;.8675,.4975,0;-4.1171,2.3716,0;;-3.2525,1.8691,0;0,2.0104,0;-4.9936,.8639,0;-1.7313,-1.0038,0;-1.7328,-.0038,0;2.3818,-.3797,0;-4.1146,4.1216,0;-.5916,-4.9662,0;.866,-1.5,0;-2.3865,3.3691,0;3.25,1.119,0;-4.9784,5.6229,0;-2.5966,-1.505,0;-1.0929,-4.1009,0;-2.0954,-2.3703,0;-1.5941,-3.2356,0;2.3803,-1.3797,0;-3.2478,4.6203,0;0,-1,0;-2.3865,2.3691,0;3.2485,.119,0;-4.9799,4.6229,0;0,3.0104,0;-5.8596,.3639,0;-1.3012,1.7514,0;-4.1187,-.1336,0;1.3012,1.7514,0;-5.4199,2.1203,0;-1.298,-1.2531,0;-1.0243,-5.2168,0;-.159,-4.7156,0;-.341,-5.3989,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.8865,3.3691,0;-1.8865,3.3691,0;-2.3865,3.8691,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;-5.4784,5.6236,0;-4.4784,5.6221,0;-4.9777,6.1228,0;-3.0293,-1.7556,0;-2.8473,-1.0724,0;-.6602,-3.8503,0;-1.5255,-4.3515,0;-2.528,-2.6209,0;-1.6627,-2.1197,0;-1.1615,-2.985,0;-2.0268,-3.4862,0;
Duplicates	CHEMBL111482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111482.sdf