CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104252 (4408)

Formula C₂₄H₂₁BrClF₃N₄O₄S

MW 633.87

InChIKey INNFFYODICHZLT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 62

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 7.2

logP 7.8788

PSA 114.61

MR 141.931

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.083

PM7_Total_Energy_ev -7219.19509

PM7_Electronic_Energy_ev -66874.2985

PM7_Dipole_Debye 6.82004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 464.72

PM7_COSMO_Volue_cubic_ang 622.48

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.5453546233308137

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

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

Canonical_SMILES CCNC(=O)c1c(Cl)nc(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)CC

InChI 1/C24H21BrClF3N4O4S/c1-3-18-31-22(26)20(23(34)30-4-2)33(18)12-13-9-10-17-15(11-13)19(25)21(37-17)14-7-5-6-8-16(14)32-38(35,36)24(27,28)29/h5-11,32H,3-4,12H2,1-2H3,(H,30,34)/f/h30H

InChI_3D 1S/C24H21BrClF3N4O4S/c1-3-18-31-22(26)20(23(34)30-4-2)33(18)12-13-9-10-17-15(11-13)19(25)21(37-17)14-7-5-6-8-16(14)32-38(35,36)24(27,28)29/h5-11,32H,3-4,12H2,1-2H3,(H,30,34)

AuxInfo 1/1/N:19,20,22,23,1,2,3,5,4,6,7,21,10,9,8,11,12,17,13,15,14,16,18,24,38,37,33,34,35,28,25,27,26,29,30,31,32,36/E:(27,28,29)(35,36)/F:m/E:m/CRV:38.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;s10;s17s19;s20;;s16d17;s15s17s21;s11;s18s23;d18;;;s12s14;s24;s24;s24;s24s27d30d31;s16;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/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;-3.5964,.2565,0;.8057,1.5907,0;2.5711,.3078,0;-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;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;-3.7507,-.2191,0;-3.4421,.7321,0;-4.072,.4109,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-2.4909,.4235,0;-2.7996,-.5277,0;.0052,6.9952,0;-1.5899,-.8498,0;

Duplicates CHEMBL104252

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104252.sdf

Formula	C₂₄H₂₁BrClF₃N₄O₄S
MW	633.87
InChIKey	INNFFYODICHZLT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	62
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	7.2
logP	7.8788
PSA	114.61
MR	141.931
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.083
PM7_Total_Energy_ev	-7219.19509
PM7_Electronic_Energy_ev	-66874.2985
PM7_Dipole_Debye	6.82004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	464.72
PM7_COSMO_Volue_cubic_ang	622.48
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.5453546233308137
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-chloro-~{N},2-diethyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)Cl)C(=O)NCC)Br)NS(=O)(=O)C(F)(F)F
Canonical_SMILES	CCNC(=O)c1c(Cl)nc(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)CC
InChI	1/C24H21BrClF3N4O4S/c1-3-18-31-22(26)20(23(34)30-4-2)33(18)12-13-9-10-17-15(11-13)19(25)21(37-17)14-7-5-6-8-16(14)32-38(35,36)24(27,28)29/h5-11,32H,3-4,12H2,1-2H3,(H,30,34)/f/h30H
InChI_3D	1S/C24H21BrClF3N4O4S/c1-3-18-31-22(26)20(23(34)30-4-2)33(18)12-13-9-10-17-15(11-13)19(25)21(37-17)14-7-5-6-8-16(14)32-38(35,36)24(27,28)29/h5-11,32H,3-4,12H2,1-2H3,(H,30,34)
AuxInfo	1/1/N:19,20,22,23,1,2,3,5,4,6,7,21,10,9,8,11,12,17,13,15,14,16,18,24,38,37,33,34,35,28,25,27,26,29,30,31,32,36/E:(27,28,29)(35,36)/F:m/E:m/CRV:38.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;s10;s17s19;s20;;s16d17;s15s17s21;s11;s18s23;d18;;;s12s14;s24;s24;s24;s24s27d30d31;s16;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/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;-3.5964,.2565,0;.8057,1.5907,0;2.5711,.3078,0;-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;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;-3.7507,-.2191,0;-3.4421,.7321,0;-4.072,.4109,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-2.4909,.4235,0;-2.7996,-.5277,0;.0052,6.9952,0;-1.5899,-.8498,0;
Duplicates	CHEMBL104252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104252.sdf