CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104667 (4848)

Formula C₂₇H₂₆BrF₃N₄O₄S

MW 639.49

InChIKey WZQNDQZVFSLAEE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

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 6.85

logP 8.1028

PSA 114.61

MR 149.387

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.25317

PM7_Total_Energy_ev -7387.49969

PM7_Electronic_Energy_ev -71746.97512

PM7_Dipole_Debye 5.35832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 490.45

PM7_COSMO_Volue_cubic_ang 657.47

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 3.488072727272727

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

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

Canonical_SMILES CCNC(=O)c1c(nc(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)CC)C1CC1

InChI 1/C27H26BrF3N4O4S/c1-3-21-33-23(16-10-11-16)24(26(36)32-4-2)35(21)14-15-9-12-20-18(13-15)22(28)25(39-20)17-7-5-6-8-19(17)34-40(37,38)27(29,30)31/h5-9,12-13,16,34H,3-4,10-11,14H2,1-2H3,(H,32,36)/f/h32H

InChI_3D 1S/C27H26BrF3N4O4S/c1-3-21-33-23(16-10-11-16)24(26(36)32-4-2)35(21)14-15-9-12-20-18(13-15)22(28)25(39-20)17-7-5-6-8-19(17)34-40(37,38)27(29,30)31/h5-9,12-13,16,34H,3-4,10-11,14H2,1-2H3,(H,32,36)

AuxInfo 1/1/N:22,23,25,26,1,2,3,5,4,19,20,6,7,24,10,21,9,8,11,12,17,13,16,15,14,18,27,40,36,37,38,31,28,30,29,32,33,34,35,39/E:(10,11)(29,30,31)(37,38)/F:m/E:m/CRV:40.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s19;s16s19s20;;;s10;s17s22;s23;;s16d17;s15s17s24;s11;s18s26;d18;;;s12s14;s27;s27;s27;s27s30d33d34;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/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;-3.0618,1.904,0;.8057,1.5907,0;2.5711,.3078,0;-2.1106,1.5954,0;-.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;-2.9075,2.3796,0;-3.2161,1.4284,0;-3.5374,2.0583,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-2.265,1.1198,0;-1.9563,2.071,0;.0052,6.9952,0;-.788,1.6214,0;

Duplicates CHEMBL104667

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104667.sdf

Formula	C₂₇H₂₆BrF₃N₄O₄S
MW	639.49
InChIKey	WZQNDQZVFSLAEE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
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	6.85
logP	8.1028
PSA	114.61
MR	149.387
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.25317
PM7_Total_Energy_ev	-7387.49969
PM7_Electronic_Energy_ev	-71746.97512
PM7_Dipole_Debye	5.35832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	490.45
PM7_COSMO_Volue_cubic_ang	657.47
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	3.488072727272727
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-~{N},2-diethyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C5CC5)C(=O)NCC)Br)NS(=O)(=O)C(F)(F)F
Canonical_SMILES	CCNC(=O)c1c(nc(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)CC)C1CC1
InChI	1/C27H26BrF3N4O4S/c1-3-21-33-23(16-10-11-16)24(26(36)32-4-2)35(21)14-15-9-12-20-18(13-15)22(28)25(39-20)17-7-5-6-8-19(17)34-40(37,38)27(29,30)31/h5-9,12-13,16,34H,3-4,10-11,14H2,1-2H3,(H,32,36)/f/h32H
InChI_3D	1S/C27H26BrF3N4O4S/c1-3-21-33-23(16-10-11-16)24(26(36)32-4-2)35(21)14-15-9-12-20-18(13-15)22(28)25(39-20)17-7-5-6-8-19(17)34-40(37,38)27(29,30)31/h5-9,12-13,16,34H,3-4,10-11,14H2,1-2H3,(H,32,36)
AuxInfo	1/1/N:22,23,25,26,1,2,3,5,4,19,20,6,7,24,10,21,9,8,11,12,17,13,16,15,14,18,27,40,36,37,38,31,28,30,29,32,33,34,35,39/E:(10,11)(29,30,31)(37,38)/F:m/E:m/CRV:40.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s19;s16s19s20;;;s10;s17s22;s23;;s16d17;s15s17s24;s11;s18s26;d18;;;s12s14;s27;s27;s27;s27s30d33d34;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/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;-3.0618,1.904,0;.8057,1.5907,0;2.5711,.3078,0;-2.1106,1.5954,0;-.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;-2.9075,2.3796,0;-3.2161,1.4284,0;-3.5374,2.0583,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-2.265,1.1198,0;-1.9563,2.071,0;.0052,6.9952,0;-.788,1.6214,0;
Duplicates	CHEMBL104667
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104667.sdf