CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104493 (4676)

Formula C₂₉H₃₀BrF₃N₄O₄S

MW 667.54

InChIKey UPQUGZJDBOIADU-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

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 7.6

logP 8.7389

PSA 114.61

MR 159.001

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.21473

PM7_Total_Energy_ev -7687.43026

PM7_Electronic_Energy_ev -78700.71644

PM7_Dipole_Debye 4.3671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 521.98

PM7_COSMO_Volue_cubic_ang 713.04

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.545371663244353

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

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C5CC5)C(=O)NCC(C)C)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)NCC(C)C)C1CC1

InChI 1/C29H30BrF3N4O4S/c1-4-23-35-25(18-10-11-18)26(28(38)34-14-16(2)3)37(23)15-17-9-12-22-20(13-17)24(30)27(41-22)19-7-5-6-8-21(19)36-42(39,40)29(31,32)33/h5-9,12-13,16,18,36H,4,10-11,14-15H2,1-3H3,(H,34,38)/f/h34H

InChI_3D 1S/C29H30BrF3N4O4S/c1-4-23-35-25(18-10-11-18)26(28(38)34-14-16(2)3)37(23)15-17-9-12-22-20(13-17)24(30)27(41-22)19-7-5-6-8-21(19)36-42(39,40)29(31,32)33/h5-9,12-13,16,18,36H,4,10-11,14-15H2,1-3H3,(H,34,38)

AuxInfo 1/1/N:22,23,24,26,1,2,3,5,4,19,20,6,7,27,25,28,10,21,9,8,11,12,17,13,16,15,14,18,29,42,38,39,40,33,30,32,31,34,35,36,37,41/E:(2,3)(10,11)(31,32,33)(39,40)/F:m/E:m/CRV:42.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s19;s16s19s20;;;;s10;s17s22;;s23s24s27;;s16d17;s15s17s25;s11;s18s27;d18;;;s12s14;s29;s29;s29;s29s32d35d36;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/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;.4121,-2.4823,0;-.5584,-2.7232,0;-.2824,-1.7601,0;3.5225,.6155,0;-2.7532,2.8552,0;-4.013,2.2127,0;.8057,1.5907,0;2.5711,.3078,0;-2.1106,1.5954,0;-3.0618,1.904,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;.2564,7.4275,0;-1.1595,1.2867,0;-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;.6149,-2.9393,0;.8271,-2.2034,0;-1.0556,-2.6709,0;-.5238,-3.222,0;-.7316,-1.5407,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;-2.2776,2.7009,0;-3.2288,3.0095,0;-2.5988,3.3308,0;-3.8587,2.6883,0;-4.1673,1.7371,0;-4.4886,2.367,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-1.9563,2.071,0;-2.265,1.1198,0;-3.2161,1.4284,0;.0052,6.9952,0;-.788,1.6214,0;

Duplicates CHEMBL104493

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104493.sdf

Formula	C₂₉H₃₀BrF₃N₄O₄S
MW	667.54
InChIKey	UPQUGZJDBOIADU-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
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	7.6
logP	8.7389
PSA	114.61
MR	159.001
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.21473
PM7_Total_Energy_ev	-7687.43026
PM7_Electronic_Energy_ev	-78700.71644
PM7_Dipole_Debye	4.3671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	521.98
PM7_COSMO_Volue_cubic_ang	713.04
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.545371663244353
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-~{N}-isobutyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C5CC5)C(=O)NCC(C)C)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)NCC(C)C)C1CC1
InChI	1/C29H30BrF3N4O4S/c1-4-23-35-25(18-10-11-18)26(28(38)34-14-16(2)3)37(23)15-17-9-12-22-20(13-17)24(30)27(41-22)19-7-5-6-8-21(19)36-42(39,40)29(31,32)33/h5-9,12-13,16,18,36H,4,10-11,14-15H2,1-3H3,(H,34,38)/f/h34H
InChI_3D	1S/C29H30BrF3N4O4S/c1-4-23-35-25(18-10-11-18)26(28(38)34-14-16(2)3)37(23)15-17-9-12-22-20(13-17)24(30)27(41-22)19-7-5-6-8-21(19)36-42(39,40)29(31,32)33/h5-9,12-13,16,18,36H,4,10-11,14-15H2,1-3H3,(H,34,38)
AuxInfo	1/1/N:22,23,24,26,1,2,3,5,4,19,20,6,7,27,25,28,10,21,9,8,11,12,17,13,16,15,14,18,29,42,38,39,40,33,30,32,31,34,35,36,37,41/E:(2,3)(10,11)(31,32,33)(39,40)/F:m/E:m/CRV:42.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s19;s16s19s20;;;;s10;s17s22;;s23s24s27;;s16d17;s15s17s25;s11;s18s27;d18;;;s12s14;s29;s29;s29;s29s32d35d36;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/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;.4121,-2.4823,0;-.5584,-2.7232,0;-.2824,-1.7601,0;3.5225,.6155,0;-2.7532,2.8552,0;-4.013,2.2127,0;.8057,1.5907,0;2.5711,.3078,0;-2.1106,1.5954,0;-3.0618,1.904,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;.2564,7.4275,0;-1.1595,1.2867,0;-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;.6149,-2.9393,0;.8271,-2.2034,0;-1.0556,-2.6709,0;-.5238,-3.222,0;-.7316,-1.5407,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;-2.2776,2.7009,0;-3.2288,3.0095,0;-2.5988,3.3308,0;-3.8587,2.6883,0;-4.1673,1.7371,0;-4.4886,2.367,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-1.9563,2.071,0;-2.265,1.1198,0;-3.2161,1.4284,0;.0052,6.9952,0;-.788,1.6214,0;
Duplicates	CHEMBL104493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104493.sdf