CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104626 (4807)

Formula C₂₂H₁₇BrClF₃N₄O₄S

MW 605.82

InChIKey PZIQEBGCLCIQIQ-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

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 6.27

logP 7.5374

PSA 128.6

MR 132.223

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.08341

PM7_Total_Energy_ev -6919.45687

PM7_Electronic_Energy_ev -58857.34666

PM7_Dipole_Debye 4.86566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 458.72

PM7_COSMO_Volue_cubic_ang 567.58

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.4961286109017835

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

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)Cl)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)Cl

InChI 1/C22H17BrClF3N4O4S/c1-2-16-29-20(24)18(21(28)32)31(16)10-11-7-8-15-13(9-11)17(23)19(35-15)12-5-3-4-6-14(12)30-36(33,34)22(25,26)27/h3-9,30H,2,10H2,1H3,(H2,28,32)/f/h28H2

InChI_3D 1S/C22H17BrClF3N4O4S/c1-2-16-29-20(24)18(21(28)32)31(16)10-11-7-8-15-13(9-11)17(23)19(35-15)12-5-3-4-6-14(12)30-36(33,34)22(25,26)27/h3-9,30H,2,10H2,1H3,(H2,28,32)

AuxInfo 1/1/N:19,21,1,2,3,5,4,6,7,20,10,9,8,11,12,17,13,15,14,16,18,22,36,35,31,32,33,25,23,26,24,27,28,29,30,34/E:(25,26,27)(33,34)/F:m/E:m/CRV:36.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSClBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s10;s17s19;;s16d17;s15s17s20;s18;s11;d18;;;s12s14;s22;s22;s22;s22s26d28d29;s16;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s21;s21;s25;s25;s26;/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;.8057,1.5907,0;2.5711,.3078,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.6941,-.3608,0;.2564,7.4275,0;-1.1595,1.2867,0;-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;-.2824,-1.7601,0;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;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-1.5899,-.8498,0;-2.1697,-.2064,0;.0052,6.9952,0;

Duplicates CHEMBL104626

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104626.sdf

Formula	C₂₂H₁₇BrClF₃N₄O₄S
MW	605.82
InChIKey	PZIQEBGCLCIQIQ-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
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	6.27
logP	7.5374
PSA	128.6
MR	132.223
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.08341
PM7_Total_Energy_ev	-6919.45687
PM7_Electronic_Energy_ev	-58857.34666
PM7_Dipole_Debye	4.86566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	458.72
PM7_COSMO_Volue_cubic_ang	567.58
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.4961286109017835
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-chloro-2-ethyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)Cl)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)Cl
InChI	1/C22H17BrClF3N4O4S/c1-2-16-29-20(24)18(21(28)32)31(16)10-11-7-8-15-13(9-11)17(23)19(35-15)12-5-3-4-6-14(12)30-36(33,34)22(25,26)27/h3-9,30H,2,10H2,1H3,(H2,28,32)/f/h28H2
InChI_3D	1S/C22H17BrClF3N4O4S/c1-2-16-29-20(24)18(21(28)32)31(16)10-11-7-8-15-13(9-11)17(23)19(35-15)12-5-3-4-6-14(12)30-36(33,34)22(25,26)27/h3-9,30H,2,10H2,1H3,(H2,28,32)
AuxInfo	1/1/N:19,21,1,2,3,5,4,6,7,20,10,9,8,11,12,17,13,15,14,16,18,22,36,35,31,32,33,25,23,26,24,27,28,29,30,34/E:(25,26,27)(33,34)/F:m/E:m/CRV:36.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSClBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s10;s17s19;;s16d17;s15s17s20;s18;s11;d18;;;s12s14;s22;s22;s22;s22s26d28d29;s16;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s21;s21;s25;s25;s26;/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;.8057,1.5907,0;2.5711,.3078,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.6941,-.3608,0;.2564,7.4275,0;-1.1595,1.2867,0;-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;-.2824,-1.7601,0;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;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-1.5899,-.8498,0;-2.1697,-.2064,0;.0052,6.9952,0;
Duplicates	CHEMBL104626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104626.sdf