CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108115 (8681)

Formula C₂₅H₂₄BrF₃N₄O₄S

MW 613.45

InChIKey BLHGTGXUDUNFBT-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.29

logP 8.0074

PSA 128.6

MR 141.793

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.04432

PM7_Total_Energy_ev -7116.07804

PM7_Electronic_Energy_ev -65806.46742

PM7_Dipole_Debye 4.52613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 488.84

PM7_COSMO_Volue_cubic_ang 620.41

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.5487618757221724

OPENEYE_Name 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-2-ethyl-5-isopropyl-imidazole-4-carboxamide

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C(C)C)C(=O)N)Br)NS(=O)(=O)C(F)(F)F

Canonical_SMILES CCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)N)C(C)C

InChI 1/C25H24BrF3N4O4S/c1-4-19-31-21(13(2)3)22(24(30)34)33(19)12-14-9-10-18-16(11-14)20(26)23(37-18)15-7-5-6-8-17(15)32-38(35,36)25(27,28)29/h5-11,13,32H,4,12H2,1-3H3,(H2,30,34)/f/h30H2

InChI_3D 1S/C25H24BrF3N4O4S/c1-4-19-31-21(13(2)3)22(24(30)34)33(19)12-14-9-10-18-16(11-14)20(26)23(37-18)15-7-5-6-8-17(15)32-38(35,36)25(27,28)29/h5-11,13,32H,4,12H2,1-3H3,(H2,30,34)

AuxInfo 1/1/N:19,20,21,23,1,2,3,5,4,6,7,22,24,10,9,8,11,12,17,13,16,15,14,18,25,38,34,35,36,28,26,29,27,30,31,32,33,37/E:(2,3)(27,28,29)(35,36)/F:m/E:m/CRV:38.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;;s10;s17s19;s16s20s21;;s16d17;s15s17s22;s18;s11;d18;;;s12s14;s25;s25;s25;s25s29d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;/rC:4.0168,7.4169,0;3.5217,8.2858,0;3.5169,6.5508,0;-.0669,3.0935,0;2.5165,8.2886,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.5117,6.5536,0;.8041,2.5907,0;2.0064,7.4226,0;.8009,4.597,0;2.4215,4.7675,0;2.0118,5.6875,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;3.5225,.6155,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;-.2824,-1.7601,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.2564,7.4275,0;-1.6941,-.3608,0;-1.1086,7.7973,0;.6263,8.7925,0;1.0103,5.5821,0;-1.2363,10.0298,0;-1.6062,8.6648,0;.1287,9.6599,0;-.2412,8.2949,0;3.3997,4.5596,0;4.5168,7.4155,0;3.7736,8.7177,0;3.7663,6.1175,0;-.4992,2.8422,0;2.269,8.7231,0;-.506,4.3492,0;2.1021,2.8434,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-.6865,-1.4657,0;-.788,1.6214,0;-1.6351,1.441,0;.0052,6.9952,0;

Duplicates CHEMBL108115

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108115.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108115.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108115.sdf

Formula	C₂₅H₂₄BrF₃N₄O₄S
MW	613.45
InChIKey	BLHGTGXUDUNFBT-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.29
logP	8.0074
PSA	128.6
MR	141.793
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.04432
PM7_Total_Energy_ev	-7116.07804
PM7_Electronic_Energy_ev	-65806.46742
PM7_Dipole_Debye	4.52613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	488.84
PM7_COSMO_Volue_cubic_ang	620.41
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.5487618757221724
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-2-ethyl-5-isopropyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C(C)C)C(=O)N)Br)NS(=O)(=O)C(F)(F)F
Canonical_SMILES	CCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)N)C(C)C
InChI	1/C25H24BrF3N4O4S/c1-4-19-31-21(13(2)3)22(24(30)34)33(19)12-14-9-10-18-16(11-14)20(26)23(37-18)15-7-5-6-8-17(15)32-38(35,36)25(27,28)29/h5-11,13,32H,4,12H2,1-3H3,(H2,30,34)/f/h30H2
InChI_3D	1S/C25H24BrF3N4O4S/c1-4-19-31-21(13(2)3)22(24(30)34)33(19)12-14-9-10-18-16(11-14)20(26)23(37-18)15-7-5-6-8-17(15)32-38(35,36)25(27,28)29/h5-11,13,32H,4,12H2,1-3H3,(H2,30,34)
AuxInfo	1/1/N:19,20,21,23,1,2,3,5,4,6,7,22,24,10,9,8,11,12,17,13,16,15,14,18,25,38,34,35,36,28,26,29,27,30,31,32,33,37/E:(2,3)(27,28,29)(35,36)/F:m/E:m/CRV:38.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;;s10;s17s19;s16s20s21;;s16d17;s15s17s22;s18;s11;d18;;;s12s14;s25;s25;s25;s25s29d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;/rC:4.0168,7.4169,0;3.5217,8.2858,0;3.5169,6.5508,0;-.0669,3.0935,0;2.5165,8.2886,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.5117,6.5536,0;.8041,2.5907,0;2.0064,7.4226,0;.8009,4.597,0;2.4215,4.7675,0;2.0118,5.6875,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;3.5225,.6155,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;-.2824,-1.7601,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.2564,7.4275,0;-1.6941,-.3608,0;-1.1086,7.7973,0;.6263,8.7925,0;1.0103,5.5821,0;-1.2363,10.0298,0;-1.6062,8.6648,0;.1287,9.6599,0;-.2412,8.2949,0;3.3997,4.5596,0;4.5168,7.4155,0;3.7736,8.7177,0;3.7663,6.1175,0;-.4992,2.8422,0;2.269,8.7231,0;-.506,4.3492,0;2.1021,2.8434,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-.6865,-1.4657,0;-.788,1.6214,0;-1.6351,1.441,0;.0052,6.9952,0;
Duplicates	CHEMBL108115
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108115.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108115.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108115.sdf