CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195856 (2538590)

Formula C₂₅H₂₀N₄O₄

MW 440.46

InChIKey AJWGNJYLDDZGHR-AWUDZLTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.6406

PSA 123.38

MR 123.532

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.93605

PM7_Total_Energy_ev -5264.5445

PM7_Electronic_Energy_ev -45274.55919

PM7_Dipole_Debye 8.36109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 431.15

PM7_COSMO_Volue_cubic_ang 510.23

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.492946787148594

OPENEYE_Name 2-(benzofuran-2-carbonylamino)-1-[(2~{S})-2-hydroxy-2-phenyl-ethyl]benzimidazole-5-carboxamide

SMILES c1ccc(cc1)C(Cn2c3ccc(cc3nc2NC(=O)c4cc5ccccc5o4)C(=O)N)O

Canonical_SMILES O=C(c1cc2c(o1)cccc2)Nc1nc2c(n1C[C@H](c1ccccc1)O)ccc(c2)C(=O)N

InChI 1/C25H20N4O4/c26-23(31)17-10-11-19-18(12-17)27-25(29(19)14-20(30)15-6-2-1-3-7-15)28-24(32)22-13-16-8-4-5-9-21(16)33-22/h1-13,20,30H,14H2,(H2,26,31)(H,27,28,32)/f/h28H,26H2

InChI_3D 1S/C25H20N4O4/c26-23(31)17-10-11-19-18(12-17)27-25(29(19)14-20(30)15-6-2-1-3-7-15)28-24(32)22-13-16-8-4-5-9-21(16)33-22/h1-13,20,30H,14H2,(H2,26,31)(H,27,28,32)/t20-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,8,9,6,11,7,10,13,12,24,16,14,15,17,18,25,19,20,22,23,21,28,26,29,27,33,30,31,32/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;;;d6s12;s7d13;d8s9;s13;s10d17;d11s14;d12;;s15;s20;;s16s24;s17d21;s18s21s24;s22;s21s23;d22;d23;s19s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s28;s28;s29;s33;/rC:4.2423,5.0761,0;9.0717,-1.8714,0;4.9135,4.3349,0;3.2635,4.8711,0;9.0716,-.8656,0;8.2038,-2.3693,0;;4.6029,3.3789,0;2.9528,3.9151,0;.868,.5079,0;8.2035,-.3577,0;6.3779,-2.1842,0;.868,-1.5037,0;7.3357,-1.8728,0;0,-1.0058,0;3.621,3.1641,0;1.736,-1.0071,0;1.736,0,0;7.3356,-.8658,0;5.7859,-1.3695,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;3.0029,1.262,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;-1.732,-1.0082,0;4.2859,-2.2356,0;6.3778,-.5548,0;4.2629,1.904,0;4.3968,5.5516,0;9.5044,-2.122,0;5.4025,4.4395,0;2.9295,5.2431,0;9.5053,-.6168,0;8.2041,-2.8693,0;-.4337,.2487,0;4.9385,3.0083,0;2.4634,3.8126,0;.868,1.0079,0;8.2035,.1423,0;6.2235,-2.6598,0;.8677,-2.0037,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.3669,1.415,0;

Duplicates CHEMBL5195856

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195856.sdf

Formula	C₂₅H₂₀N₄O₄
MW	440.46
InChIKey	AJWGNJYLDDZGHR-AWUDZLTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.6406
PSA	123.38
MR	123.532
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.93605
PM7_Total_Energy_ev	-5264.5445
PM7_Electronic_Energy_ev	-45274.55919
PM7_Dipole_Debye	8.36109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	431.15
PM7_COSMO_Volue_cubic_ang	510.23
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.492946787148594
OPENEYE_Name	2-(benzofuran-2-carbonylamino)-1-[(2~{S})-2-hydroxy-2-phenyl-ethyl]benzimidazole-5-carboxamide
SMILES	c1ccc(cc1)C(Cn2c3ccc(cc3nc2NC(=O)c4cc5ccccc5o4)C(=O)N)O
Canonical_SMILES	O=C(c1cc2c(o1)cccc2)Nc1nc2c(n1C[C@H](c1ccccc1)O)ccc(c2)C(=O)N
InChI	1/C25H20N4O4/c26-23(31)17-10-11-19-18(12-17)27-25(29(19)14-20(30)15-6-2-1-3-7-15)28-24(32)22-13-16-8-4-5-9-21(16)33-22/h1-13,20,30H,14H2,(H2,26,31)(H,27,28,32)/f/h28H,26H2
InChI_3D	1S/C25H20N4O4/c26-23(31)17-10-11-19-18(12-17)27-25(29(19)14-20(30)15-6-2-1-3-7-15)28-24(32)22-13-16-8-4-5-9-21(16)33-22/h1-13,20,30H,14H2,(H2,26,31)(H,27,28,32)/t20-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,8,9,6,11,7,10,13,12,24,16,14,15,17,18,25,19,20,22,23,21,28,26,29,27,33,30,31,32/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;;;d6s12;s7d13;d8s9;s13;s10d17;d11s14;d12;;s15;s20;;s16s24;s17d21;s18s21s24;s22;s21s23;d22;d23;s19s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s28;s28;s29;s33;/rC:4.2423,5.0761,0;9.0717,-1.8714,0;4.9135,4.3349,0;3.2635,4.8711,0;9.0716,-.8656,0;8.2038,-2.3693,0;;4.6029,3.3789,0;2.9528,3.9151,0;.868,.5079,0;8.2035,-.3577,0;6.3779,-2.1842,0;.868,-1.5037,0;7.3357,-1.8728,0;0,-1.0058,0;3.621,3.1641,0;1.736,-1.0071,0;1.736,0,0;7.3356,-.8658,0;5.7859,-1.3695,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;3.0029,1.262,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;-1.732,-1.0082,0;4.2859,-2.2356,0;6.3778,-.5548,0;4.2629,1.904,0;4.3968,5.5516,0;9.5044,-2.122,0;5.4025,4.4395,0;2.9295,5.2431,0;9.5053,-.6168,0;8.2041,-2.8693,0;-.4337,.2487,0;4.9385,3.0083,0;2.4634,3.8126,0;.868,1.0079,0;8.2035,.1423,0;6.2235,-2.6598,0;.8677,-2.0037,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.3669,1.415,0;
Duplicates	CHEMBL5195856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195856.sdf