CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107081 (7522)

Formula C₂₄H₂₂BrF₃N₄O₄S

MW 599.43

InChIKey HJQDEHNEBVJQEC-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 3

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 6.01

logP 7.5825

PSA 128.6

MR 136.986

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.7603

PM7_Total_Energy_ev -6966.1822

PM7_Electronic_Energy_ev -61599.51024

PM7_Dipole_Debye 4.15441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 481.11

PM7_COSMO_Volue_cubic_ang 589.43

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.4832271695257315

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

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

InChI 1/C24H22BrF3N4O4S/c1-3-6-19-30-13(2)21(23(29)33)32(19)12-14-9-10-18-16(11-14)20(25)22(36-18)15-7-4-5-8-17(15)31-37(34,35)24(26,27)28/h4-5,7-11,31H,3,6,12H2,1-2H3,(H2,29,33)/f/h29H2

InChI_3D 1S/C24H22BrF3N4O4S/c1-3-6-19-30-13(2)21(23(29)33)32(19)12-14-9-10-18-16(11-14)20(25)22(36-18)15-7-4-5-8-17(15)31-37(34,35)24(26,27)28/h4-5,7-11,31H,3,6,12H2,1-2H3,(H2,29,33)

AuxInfo 1/1/N:20,19,23,1,2,22,3,5,4,6,7,21,16,10,9,8,11,12,17,13,15,14,18,24,37,33,34,35,27,25,28,26,29,30,31,32,36/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;s16;;s10;s17;s20s22;;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;-.2824,-1.7601,0;3.1866,-1.5952,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-.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;-.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;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;-1.5899,-.8498,0;-2.1697,-.2064,0;.0052,6.9952,0;

Duplicates CHEMBL107081

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107081.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107081.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107081.sdf

Formula	C₂₄H₂₂BrF₃N₄O₄S
MW	599.43
InChIKey	HJQDEHNEBVJQEC-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	3
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	6.01
logP	7.5825
PSA	128.6
MR	136.986
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.7603
PM7_Total_Energy_ev	-6966.1822
PM7_Electronic_Energy_ev	-61599.51024
PM7_Dipole_Debye	4.15441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	481.11
PM7_COSMO_Volue_cubic_ang	589.43
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.4832271695257315
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-methyl-2-propyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CCC)C)C(=O)N)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)N)C
InChI	1/C24H22BrF3N4O4S/c1-3-6-19-30-13(2)21(23(29)33)32(19)12-14-9-10-18-16(11-14)20(25)22(36-18)15-7-4-5-8-17(15)31-37(34,35)24(26,27)28/h4-5,7-11,31H,3,6,12H2,1-2H3,(H2,29,33)/f/h29H2
InChI_3D	1S/C24H22BrF3N4O4S/c1-3-6-19-30-13(2)21(23(29)33)32(19)12-14-9-10-18-16(11-14)20(25)22(36-18)15-7-4-5-8-17(15)31-37(34,35)24(26,27)28/h4-5,7-11,31H,3,6,12H2,1-2H3,(H2,29,33)
AuxInfo	1/1/N:20,19,23,1,2,22,3,5,4,6,7,21,16,10,9,8,11,12,17,13,15,14,18,24,37,33,34,35,27,25,28,26,29,30,31,32,36/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;s16;;s10;s17;s20s22;;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;-.2824,-1.7601,0;3.1866,-1.5952,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-.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;-.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;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;-1.5899,-.8498,0;-2.1697,-.2064,0;.0052,6.9952,0;
Duplicates	CHEMBL107081
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107081.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107081.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107081.sdf