CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194756 (2537393)

Formula C₄₄H₂₈N₄O₅

MW 692.73

InChIKey FQEHQAVWFSPPGX-CRCHVHONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 53

Number_Rings 9

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.63

logP 10.4306

PSA 145.1

MR 204.546

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.90142

PM7_Total_Energy_ev -8001.51141

PM7_Electronic_Energy_ev -82856.88629

PM7_Dipole_Debye 11.02374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 647.14

PM7_COSMO_Volue_cubic_ang 810.13

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.244945038321904

OPENEYE_Name 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1~{H}-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1~{H}-imidazol-2-yl]benzoic acid

SMILES c1ccc(cc1)c2c(nc([nH]2)c3ccc(cc3)C(=O)O)c4ccc5c(c4)c6cc(ccc6o5)c7c([nH]c(n7)c8ccc(cc8)C(=O)O)c9ccccc9

Canonical_SMILES OC(=O)c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccc2c(c1)c1cc(ccc1o2)c1nc([nH]c1c1ccccc1)c1ccc(cc1)C(=O)O

InChI 1/C44H28N4O5/c49-43(50)29-15-11-27(12-16-29)41-45-37(25-7-3-1-4-8-25)39(47-41)31-19-21-35-33(23-31)34-24-32(20-22-36(34)53-35)40-38(26-9-5-2-6-10-26)46-42(48-40)28-13-17-30(18-14-28)44(51)52/h1-24H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)/f/h45-46,49,51H

InChI_3D 1S/C44H28N4O5/c49-43(50)29-15-11-27(12-16-29)41-45-37(25-7-3-1-4-8-25)39(47-41)31-19-21-35-33(23-31)34-24-32(20-22-36(34)53-35)40-38(26-9-5-2-6-10-26)46-42(48-40)28-13-17-30(18-14-28)44(51)52/h1-24H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,27,28,29,30,33,34,31,32,25,26,35,36,39,40,37,38,41,42,43,44,47,48,45,46,49,52,50,53,51/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,27,28,29,30,33,34,31,32,25,26,35,36,39,40,37,38,41,42,43,44,47,48,45,46,52,49,53,50,51/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,51)(50,52)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;;;d11;s12;d13;s14;d15;d16;;;s23;s24s25;d7s8;d9s10;s11d12;s13d14;s15d23;s16d24;s17d18;s19d20;s21d25;s22d26;s31;s32;s27d37;s28d38;s29;s30;s33;s34;s37d41;s38d42;s39s41;s40s42;d43;d44;s35s36;s43;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s47;s48;s52;s53;/rC:-3.8833,2.1125,0;-8.1422,-4.2104,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-8.7298,-3.4013,0;-7.147,-4.1119,0;-2.1862,2.4739,0;-2.7217,.8236,0;-8.3181,-2.4842,0;-6.7353,-3.1949,0;2.4709,2.2382,0;3.0049,.5874,0;-7.5806,2.1202,0;-5.8818,2.4727,0;-.1798,-1.7279,0;-5.0966,-2.2405,0;3.4274,2.5475,0;3.9613,.8967,0;-7.7848,3.1044,0;-6.086,3.4569,0;-.7735,-2.5396,0;-4.3463,-2.9236,0;-1.5917,-.7005,0;-3.9184,-.9441,0;-2.1779,-1.5151,0;-3.1724,-1.6205,0;-1.9711,1.492,0;-7.3187,-2.3764,0;2.2646,1.2597,0;-6.6301,1.8093,0;-.5889,-.8082,0;-4.8826,-1.2508,0;4.1774,1.8784,0;-7.0386,3.7778,0;-1.7689,-2.4347,0;-3.3863,-2.6103,0;;-5.6225,-.5781,0;-.3065,.9519,0;-6.6019,-.78,0;1.3131,.9519,0;-6.427,.8302,0;5.1289,2.1861,0;-7.2417,4.7569,0;1.0014,0,0;-5.5143,.4175,0;.5007,1.5426,0;-7.102,.0863,0;5.8711,1.516,0;-6.4954,5.4224,0;-2.5095,-3.1118,0;5.3381,3.164,0;-8.1913,5.0706,0;-4.3589,2.2669,0;-8.347,-4.6666,0;-3.2472,3.273,0;-4.0498,.7997,0;-9.2272,-3.4527,0;-6.855,-4.5178,0;-1.8158,2.8097,0;-2.619,.3343,0;-8.6119,-2.0797,0;-6.2377,-3.1457,0;2.0993,2.5727,0;2.8996,.0986,0;-7.9533,1.7869,0;-5.4072,2.3152,0;.3174,-1.781,0;-5.5728,-2.3929,0;3.5305,3.0368,0;4.3314,.5606,0;-8.2601,3.2598,0;-5.7118,3.7886,0;-.571,-2.9968,0;-4.4512,-3.4124,0;-1.7955,-.2439,0;-3.812,-.4555,0;.4999,2.0426,0;-7.5991,.1396,0;5.8138,3.3179,0;-8.2929,5.5601,0;

Duplicates CHEMBL5194756

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194756.sdf

Formula	C₄₄H₂₈N₄O₅
MW	692.73
InChIKey	FQEHQAVWFSPPGX-CRCHVHONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	53
Number_Rings	9
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.63
logP	10.4306
PSA	145.1
MR	204.546
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.90142
PM7_Total_Energy_ev	-8001.51141
PM7_Electronic_Energy_ev	-82856.88629
PM7_Dipole_Debye	11.02374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	647.14
PM7_COSMO_Volue_cubic_ang	810.13
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.244945038321904
OPENEYE_Name	4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1~{H}-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1~{H}-imidazol-2-yl]benzoic acid
SMILES	c1ccc(cc1)c2c(nc([nH]2)c3ccc(cc3)C(=O)O)c4ccc5c(c4)c6cc(ccc6o5)c7c([nH]c(n7)c8ccc(cc8)C(=O)O)c9ccccc9
Canonical_SMILES	OC(=O)c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccc2c(c1)c1cc(ccc1o2)c1nc([nH]c1c1ccccc1)c1ccc(cc1)C(=O)O
InChI	1/C44H28N4O5/c49-43(50)29-15-11-27(12-16-29)41-45-37(25-7-3-1-4-8-25)39(47-41)31-19-21-35-33(23-31)34-24-32(20-22-36(34)53-35)40-38(26-9-5-2-6-10-26)46-42(48-40)28-13-17-30(18-14-28)44(51)52/h1-24H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)/f/h45-46,49,51H
InChI_3D	1S/C44H28N4O5/c49-43(50)29-15-11-27(12-16-29)41-45-37(25-7-3-1-4-8-25)39(47-41)31-19-21-35-33(23-31)34-24-32(20-22-36(34)53-35)40-38(26-9-5-2-6-10-26)46-42(48-40)28-13-17-30(18-14-28)44(51)52/h1-24H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,27,28,29,30,33,34,31,32,25,26,35,36,39,40,37,38,41,42,43,44,47,48,45,46,49,52,50,53,51/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,21,22,23,24,27,28,29,30,33,34,31,32,25,26,35,36,39,40,37,38,41,42,43,44,47,48,45,46,52,49,53,50,51/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,51)(50,52)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;;;d11;s12;d13;s14;d15;d16;;;s23;s24s25;d7s8;d9s10;s11d12;s13d14;s15d23;s16d24;s17d18;s19d20;s21d25;s22d26;s31;s32;s27d37;s28d38;s29;s30;s33;s34;s37d41;s38d42;s39s41;s40s42;d43;d44;s35s36;s43;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s47;s48;s52;s53;/rC:-3.8833,2.1125,0;-8.1422,-4.2104,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-8.7298,-3.4013,0;-7.147,-4.1119,0;-2.1862,2.4739,0;-2.7217,.8236,0;-8.3181,-2.4842,0;-6.7353,-3.1949,0;2.4709,2.2382,0;3.0049,.5874,0;-7.5806,2.1202,0;-5.8818,2.4727,0;-.1798,-1.7279,0;-5.0966,-2.2405,0;3.4274,2.5475,0;3.9613,.8967,0;-7.7848,3.1044,0;-6.086,3.4569,0;-.7735,-2.5396,0;-4.3463,-2.9236,0;-1.5917,-.7005,0;-3.9184,-.9441,0;-2.1779,-1.5151,0;-3.1724,-1.6205,0;-1.9711,1.492,0;-7.3187,-2.3764,0;2.2646,1.2597,0;-6.6301,1.8093,0;-.5889,-.8082,0;-4.8826,-1.2508,0;4.1774,1.8784,0;-7.0386,3.7778,0;-1.7689,-2.4347,0;-3.3863,-2.6103,0;;-5.6225,-.5781,0;-.3065,.9519,0;-6.6019,-.78,0;1.3131,.9519,0;-6.427,.8302,0;5.1289,2.1861,0;-7.2417,4.7569,0;1.0014,0,0;-5.5143,.4175,0;.5007,1.5426,0;-7.102,.0863,0;5.8711,1.516,0;-6.4954,5.4224,0;-2.5095,-3.1118,0;5.3381,3.164,0;-8.1913,5.0706,0;-4.3589,2.2669,0;-8.347,-4.6666,0;-3.2472,3.273,0;-4.0498,.7997,0;-9.2272,-3.4527,0;-6.855,-4.5178,0;-1.8158,2.8097,0;-2.619,.3343,0;-8.6119,-2.0797,0;-6.2377,-3.1457,0;2.0993,2.5727,0;2.8996,.0986,0;-7.9533,1.7869,0;-5.4072,2.3152,0;.3174,-1.781,0;-5.5728,-2.3929,0;3.5305,3.0368,0;4.3314,.5606,0;-8.2601,3.2598,0;-5.7118,3.7886,0;-.571,-2.9968,0;-4.4512,-3.4124,0;-1.7955,-.2439,0;-3.812,-.4555,0;.4999,2.0426,0;-7.5991,.1396,0;5.8138,3.3179,0;-8.2929,5.5601,0;
Duplicates	CHEMBL5194756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194756.sdf