CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105887 (6142)

Formula C₂₅H₂₄BrF₃N₄O₄S

MW 613.45

InChIKey USMIJARBQMDXNV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

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 6.54

logP 7.5338

PSA 114.61

MR 141.887

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.93977

PM7_Total_Energy_ev -7115.88433

PM7_Electronic_Energy_ev -66103.0672

PM7_Dipole_Debye 5.28987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 470.52

PM7_COSMO_Volue_cubic_ang 625.99

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 3.5540794904458597

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

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CCC)C)C(=O)NC)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)NC)C

InChI 1/C25H24BrF3N4O4S/c1-4-7-20-31-14(2)22(24(34)30-3)33(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-5-6-9-18(16)32-38(35,36)25(27,28)29/h5-6,8-12,32H,4,7,13H2,1-3H3,(H,30,34)/f/h30H

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

AuxInfo 1/1/N:20,19,21,24,1,2,23,3,5,4,6,7,22,16,10,9,8,11,12,17,13,15,14,18,25,38,34,35,36,29,26,28,27,30,31,32,33,37/E:(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;s16;;;s10;s17;s20s23;;s16d17;s15s17s22;s11;s18s21;d18;;;s12s14;s25;s25;s25;s25s28d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;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;-.2824,-1.7601,0;3.1866,-1.5952,0;-2.6452,-.0521,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-.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;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;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;-2.7996,-.5277,0;-2.4909,.4235,0;-3.1208,.1022,0;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;.0052,6.9952,0;-1.5899,-.8498,0;

Duplicates CHEMBL105887

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105887.sdf

Formula	C₂₅H₂₄BrF₃N₄O₄S
MW	613.45
InChIKey	USMIJARBQMDXNV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
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	6.54
logP	7.5338
PSA	114.61
MR	141.887
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.93977
PM7_Total_Energy_ev	-7115.88433
PM7_Electronic_Energy_ev	-66103.0672
PM7_Dipole_Debye	5.28987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	470.52
PM7_COSMO_Volue_cubic_ang	625.99
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	3.5540794904458597
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-~{N},5-dimethyl-2-propyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CCC)C)C(=O)NC)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)NC)C
InChI	1/C25H24BrF3N4O4S/c1-4-7-20-31-14(2)22(24(34)30-3)33(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-5-6-9-18(16)32-38(35,36)25(27,28)29/h5-6,8-12,32H,4,7,13H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C25H24BrF3N4O4S/c1-4-7-20-31-14(2)22(24(34)30-3)33(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-5-6-9-18(16)32-38(35,36)25(27,28)29/h5-6,8-12,32H,4,7,13H2,1-3H3,(H,30,34)
AuxInfo	1/1/N:20,19,21,24,1,2,23,3,5,4,6,7,22,16,10,9,8,11,12,17,13,15,14,18,25,38,34,35,36,29,26,28,27,30,31,32,33,37/E:(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;s16;;;s10;s17;s20s23;;s16d17;s15s17s22;s11;s18s21;d18;;;s12s14;s25;s25;s25;s25s28d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;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;-.2824,-1.7601,0;3.1866,-1.5952,0;-2.6452,-.0521,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-.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;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;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;-2.7996,-.5277,0;-2.4909,.4235,0;-3.1208,.1022,0;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;.0052,6.9952,0;-1.5899,-.8498,0;
Duplicates	CHEMBL105887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105887.sdf