CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107006 (7438)

Formula C₂₄H₂₂BrF₃N₄O₄S

MW 599.43

InChIKey OTQMQQWLHZDIEA-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

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 5.87

logP 7.4464

PSA 128.6

MR 136.986

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.03958

PM7_Total_Energy_ev -6966.14671

PM7_Electronic_Energy_ev -63003.91147

PM7_Dipole_Debye 4.36393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 472.6

PM7_COSMO_Volue_cubic_ang 595.24

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.543364006932854

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

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

InChI 1/C24H22BrF3N4O4S/c1-3-16-21(23(29)33)32(19(4-2)30-16)12-13-9-10-18-15(11-13)20(25)22(36-18)14-7-5-6-8-17(14)31-37(34,35)24(26,27)28/h5-11,31H,3-4,12H2,1-2H3,(H2,29,33)/f/h29H2

InChI_3D 1S/C24H22BrF3N4O4S/c1-3-16-21(23(29)33)32(19(4-2)30-16)12-13-9-10-18-15(11-13)20(25)22(36-18)14-7-5-6-8-17(14)31-37(34,35)24(26,27)28/h5-11,31H,3-4,12H2,1-2H3,(H2,29,33)

AuxInfo 1/1/N:19,20,22,23,1,2,3,5,4,6,7,21,10,9,8,16,11,12,17,13,15,14,18,24,37,33,34,35,27,25,28,26,29,30,31,32,36/E:(26,27,28)(34,35)/F:m/E:m/CRV:37.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;s10;s16s19;s17s20;;s16d17;s15s17s21;s18;s11;d18;;;s12s14;s24;s24;s24;s24s28d30d31;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;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;-.8712,-2.5684,0;3.5225,.6155,0;.8057,1.5907,0;-.2824,-1.7601,0;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;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;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.1656,-2.9725,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;1.3057,1.5915,0;.3057,1.5899,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.7249,-.168,0;2.4172,.7835,0;-1.5899,-.8498,0;-2.1697,-.2064,0;.0052,6.9952,0;

Duplicates CHEMBL107006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107006.sdf

Formula	C₂₄H₂₂BrF₃N₄O₄S
MW	599.43
InChIKey	OTQMQQWLHZDIEA-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
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	5.87
logP	7.4464
PSA	128.6
MR	136.986
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.03958
PM7_Total_Energy_ev	-6966.14671
PM7_Electronic_Energy_ev	-63003.91147
PM7_Dipole_Debye	4.36393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	472.6
PM7_COSMO_Volue_cubic_ang	595.24
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.543364006932854
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-2,5-diethyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)CC)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)CC
InChI	1/C24H22BrF3N4O4S/c1-3-16-21(23(29)33)32(19(4-2)30-16)12-13-9-10-18-15(11-13)20(25)22(36-18)14-7-5-6-8-17(14)31-37(34,35)24(26,27)28/h5-11,31H,3-4,12H2,1-2H3,(H2,29,33)/f/h29H2
InChI_3D	1S/C24H22BrF3N4O4S/c1-3-16-21(23(29)33)32(19(4-2)30-16)12-13-9-10-18-15(11-13)20(25)22(36-18)14-7-5-6-8-17(14)31-37(34,35)24(26,27)28/h5-11,31H,3-4,12H2,1-2H3,(H2,29,33)
AuxInfo	1/1/N:19,20,22,23,1,2,3,5,4,6,7,21,10,9,8,16,11,12,17,13,15,14,18,24,37,33,34,35,27,25,28,26,29,30,31,32,36/E:(26,27,28)(34,35)/F:m/E:m/CRV:37.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;;s10;s16s19;s17s20;;s16d17;s15s17s21;s18;s11;d18;;;s12s14;s24;s24;s24;s24s28d30d31;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;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;-.8712,-2.5684,0;3.5225,.6155,0;.8057,1.5907,0;-.2824,-1.7601,0;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;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;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.1656,-2.9725,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;1.3057,1.5915,0;.3057,1.5899,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.7249,-.168,0;2.4172,.7835,0;-1.5899,-.8498,0;-2.1697,-.2064,0;.0052,6.9952,0;
Duplicates	CHEMBL107006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107006.sdf