CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187024 (2528903)

Formula C₂₅H₁₈Br₂O₅

MW 558.22

InChIKey OHMMCHCSRBDZPC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.36

logP 7.0284

PSA 76.74

MR 129.2

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.71405

PM7_Total_Energy_ev -5233.60448

PM7_Electronic_Energy_ev -42437.78886

PM7_Dipole_Debye 5.3968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 449.17

PM7_COSMO_Volue_cubic_ang 534.97

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.424394880441447

OPENEYE_Name 4-[[2,6-dibromo-4-(2-ethylbenzofuran-3-carbonyl)phenoxy]methyl]benzoic acid

SMILES c1ccc2c(c1)c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)OCc4ccc(cc4)C(=O)O)Br

Canonical_SMILES CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)OCc1ccc(cc1)C(=O)O)cccc2

InChI 1/C25H18Br2O5/c1-2-20-22(17-5-3-4-6-21(17)32-20)23(28)16-11-18(26)24(19(27)12-16)31-13-14-7-9-15(10-8-14)25(29)30/h3-12H,2,13H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H18Br2O5/c1-2-20-22(17-5-3-4-6-21(17)32-20)23(28)16-11-18(26)24(19(27)12-16)31-13-14-7-9-15(10-8-14)25(29)30/h3-12H,2,13H2,1H3,(H,29,30)

AuxInfo 1/1/N:23,25,1,2,3,8,6,7,4,5,9,10,24,15,12,13,11,18,19,20,16,14,21,17,22,31,32,26,27,29,30,28/E:(7,8)(9,10)(11,12)(18,19)(26,27)(29,30)/F:23,25,1,2,3,8,6,7,4,5,9,10,24,15,12,13,11,18,19,20,16,14,21,17,22,31,32,26,29,27,30,28/E:(7,8)(9,10)(11,12)(18,19)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3;s4d5;d9s10;s11;s6d7;d8s11;;s9d17;d10s17;d14;s13s14;s12;;s15;s20s23;d21;d22;s16s20;s22;s17s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.7956,-8.5604,0;2.4481,-8.0317,0;.4893,-7.6031,0;2.1417,-7.0743,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;1.7735,-8.7699,0;2.5653,-2.72,0;2.6938,-.3125,0;1.1608,-6.8551,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;2.0783,-9.7223,0;5.2858,.5024,0;.856,-5.9027,0;4.2858,.5024,0;4.2126,-2.1848,0;1.4058,-10.4625,0;2.6938,1.3169,0;3.0555,-9.9346,0;.5512,-4.9503,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.46,-8.931,0;2.9365,-8.1385,0;.0004,-7.4984,0;2.479,-6.7052,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;.3798,-6.0551,0;1.3322,-5.7503,0;4.2858,1.0024,0;4.2858,.0024,0;3.2079,-10.4108,0;

Duplicates CHEMBL5187024

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187024.sdf

Formula	C₂₅H₁₈Br₂O₅
MW	558.22
InChIKey	OHMMCHCSRBDZPC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.36
logP	7.0284
PSA	76.74
MR	129.2
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.71405
PM7_Total_Energy_ev	-5233.60448
PM7_Electronic_Energy_ev	-42437.78886
PM7_Dipole_Debye	5.3968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	449.17
PM7_COSMO_Volue_cubic_ang	534.97
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.424394880441447
OPENEYE_Name	4-[[2,6-dibromo-4-(2-ethylbenzofuran-3-carbonyl)phenoxy]methyl]benzoic acid
SMILES	c1ccc2c(c1)c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)OCc4ccc(cc4)C(=O)O)Br
Canonical_SMILES	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)OCc1ccc(cc1)C(=O)O)cccc2
InChI	1/C25H18Br2O5/c1-2-20-22(17-5-3-4-6-21(17)32-20)23(28)16-11-18(26)24(19(27)12-16)31-13-14-7-9-15(10-8-14)25(29)30/h3-12H,2,13H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H18Br2O5/c1-2-20-22(17-5-3-4-6-21(17)32-20)23(28)16-11-18(26)24(19(27)12-16)31-13-14-7-9-15(10-8-14)25(29)30/h3-12H,2,13H2,1H3,(H,29,30)
AuxInfo	1/1/N:23,25,1,2,3,8,6,7,4,5,9,10,24,15,12,13,11,18,19,20,16,14,21,17,22,31,32,26,27,29,30,28/E:(7,8)(9,10)(11,12)(18,19)(26,27)(29,30)/F:23,25,1,2,3,8,6,7,4,5,9,10,24,15,12,13,11,18,19,20,16,14,21,17,22,31,32,26,29,27,30,28/E:(7,8)(9,10)(11,12)(18,19)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3;s4d5;d9s10;s11;s6d7;d8s11;;s9d17;d10s17;d14;s13s14;s12;;s15;s20s23;d21;d22;s16s20;s22;s17s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.7956,-8.5604,0;2.4481,-8.0317,0;.4893,-7.6031,0;2.1417,-7.0743,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;1.7735,-8.7699,0;2.5653,-2.72,0;2.6938,-.3125,0;1.1608,-6.8551,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;2.0783,-9.7223,0;5.2858,.5024,0;.856,-5.9027,0;4.2858,.5024,0;4.2126,-2.1848,0;1.4058,-10.4625,0;2.6938,1.3169,0;3.0555,-9.9346,0;.5512,-4.9503,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.46,-8.931,0;2.9365,-8.1385,0;.0004,-7.4984,0;2.479,-6.7052,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;.3798,-6.0551,0;1.3322,-5.7503,0;4.2858,1.0024,0;4.2858,.0024,0;3.2079,-10.4108,0;
Duplicates	CHEMBL5187024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187024.sdf