CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104418 (4590)

Formula C₂₅H₂₃BrClF₃N₄O₄S

MW 647.9

InChIKey JXSVELIXKGZDRQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.7

logP 8.2689

PSA 114.61

MR 146.738

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.48337

PM7_Total_Energy_ev -7369.16552

PM7_Electronic_Energy_ev -69381.33363

PM7_Dipole_Debye 6.84601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 484.55

PM7_COSMO_Volue_cubic_ang 643.62

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.5413459309649786

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

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CCC)Cl)C(=O)NCC)Br)NS(=O)(=O)C(F)(F)F

Canonical_SMILES CCCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)NCC)Cl

InChI 1/C25H23BrClF3N4O4S/c1-3-7-19-32-23(27)21(24(35)31-4-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-8-5-6-9-17(15)33-39(36,37)25(28,29)30/h5-6,8-12,33H,3-4,7,13H2,1-2H3,(H,31,35)/f/h31H

InChI_3D 1S/C25H23BrClF3N4O4S/c1-3-7-19-32-23(27)21(24(35)31-4-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-8-5-6-9-17(15)33-39(36,37)25(28,29)30/h5-6,8-12,33H,3-4,7,13H2,1-2H3,(H,31,35)

AuxInfo 1/1/N:19,20,23,24,1,2,22,3,5,4,6,7,21,10,9,8,11,12,17,13,15,14,16,18,25,39,38,34,35,36,29,26,28,27,30,31,32,33,37/E:(28,29,30)(36,37)/F:m/E:m/CRV:39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;s10;s17;s19s22;s20;;s16d17;s15s17s21;s11;s18s24;d18;;;s12s14;s25;s25;s25;s25s28d31d32;s16;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;3.1866,-1.5952,0;-3.5964,.2565,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-2.6452,-.0521,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;.2564,7.4275,0;-1.6941,-.3608,0;-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;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;-3.7507,-.2191,0;-3.4421,.7321,0;-4.072,.4109,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.3546,-.4898,0;2.4031,-.7976,0;-2.4909,.4235,0;-2.7996,-.5277,0;.0052,6.9952,0;-1.5899,-.8498,0;

Duplicates CHEMBL104418

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104418.sdf

Formula	C₂₅H₂₃BrClF₃N₄O₄S
MW	647.9
InChIKey	JXSVELIXKGZDRQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.7
logP	8.2689
PSA	114.61
MR	146.738
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.48337
PM7_Total_Energy_ev	-7369.16552
PM7_Electronic_Energy_ev	-69381.33363
PM7_Dipole_Debye	6.84601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	484.55
PM7_COSMO_Volue_cubic_ang	643.62
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.5413459309649786
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-chloro-~{N}-ethyl-2-propyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CCC)Cl)C(=O)NCC)Br)NS(=O)(=O)C(F)(F)F
Canonical_SMILES	CCCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)NCC)Cl
InChI	1/C25H23BrClF3N4O4S/c1-3-7-19-32-23(27)21(24(35)31-4-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-8-5-6-9-17(15)33-39(36,37)25(28,29)30/h5-6,8-12,33H,3-4,7,13H2,1-2H3,(H,31,35)/f/h31H
InChI_3D	1S/C25H23BrClF3N4O4S/c1-3-7-19-32-23(27)21(24(35)31-4-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-8-5-6-9-17(15)33-39(36,37)25(28,29)30/h5-6,8-12,33H,3-4,7,13H2,1-2H3,(H,31,35)
AuxInfo	1/1/N:19,20,23,24,1,2,22,3,5,4,6,7,21,10,9,8,11,12,17,13,15,14,16,18,25,39,38,34,35,36,29,26,28,27,30,31,32,33,37/E:(28,29,30)(36,37)/F:m/E:m/CRV:39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;s10;s17;s19s22;s20;;s16d17;s15s17s21;s11;s18s24;d18;;;s12s14;s25;s25;s25;s25s28d31d32;s16;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;3.1866,-1.5952,0;-3.5964,.2565,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-2.6452,-.0521,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;.2564,7.4275,0;-1.6941,-.3608,0;-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;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;-3.7507,-.2191,0;-3.4421,.7321,0;-4.072,.4109,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.3546,-.4898,0;2.4031,-.7976,0;-2.4909,.4235,0;-2.7996,-.5277,0;.0052,6.9952,0;-1.5899,-.8498,0;
Duplicates	CHEMBL104418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104418.sdf