CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107967 (8526)

Formula C₂₇H₂₇F₃N₄O₄S

MW 560.59

InChIKey CEIYFJPCTKRRFW-KEAFGAQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

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 5.77

logP 7.5613

PSA 128.6

MR 141.752

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.37153

PM7_Total_Energy_ev -7179.02788

PM7_Electronic_Energy_ev -67427.64183

PM7_Dipole_Debye 5.08373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 488.25

PM7_COSMO_Volue_cubic_ang 620.41

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.280830343413634

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

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

Canonical_SMILES CCc1c(oc2c1cc(cc2)Cn1c(CC)nc(c1C(=O)N)C1CC1)c1ccccc1NS(=O)(=O)C(F)(F)F

InChI 1/C27H27F3N4O4S/c1-3-17-19-13-15(14-34-22(4-2)32-23(16-10-11-16)24(34)26(31)35)9-12-21(19)38-25(17)18-7-5-6-8-20(18)33-39(36,37)27(28,29)30/h5-9,12-13,16,33H,3-4,10-11,14H2,1-2H3,(H2,31,35)/f/h31H2

InChI_3D 1S/C27H27F3N4O4S/c1-3-17-19-13-15(14-34-22(4-2)32-23(16-10-11-16)24(34)26(31)35)9-12-21(19)38-25(17)18-7-5-6-8-20(18)33-39(36,37)27(28,29)30/h5-9,12-13,16,33H,3-4,10-11,14H2,1-2H3,(H2,31,35)

AuxInfo 1/1/N:22,23,24,26,1,2,3,5,4,19,20,6,7,25,10,21,11,9,8,12,13,17,16,15,14,18,27,36,37,38,30,28,31,29,32,33,34,35,39/E:(10,11)(28,29,30)(36,37)/F:m/E:m/CRV:39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s8;d5s9;s6d8;s9d11;;d15;;s15;;s19;s16s19s20;;;s11s22;s10;s17s23;;s16d17;s15s17s25;s18;s12;d18;;;s13s14;s27;s27;s27;s27s31d33d34;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;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;2.4215,4.7675,0;2.0064,7.4226,0;.8009,4.597,0;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;4.3778,4.3517,0;3.5225,.6155,0;3.3997,4.5596,0;.8057,1.5907,0;2.5711,.3078,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.2564,7.4275,0;-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;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;4.4817,4.8408,0;4.2739,3.8626,0;4.8669,4.2478,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;3.5036,5.0487,0;3.2957,4.0705,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-.788,1.6214,0;-1.6351,1.441,0;.0052,6.9952,0;

Duplicates CHEMBL107967

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107967.sdf

Formula	C₂₇H₂₇F₃N₄O₄S
MW	560.59
InChIKey	CEIYFJPCTKRRFW-KEAFGAQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
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	5.77
logP	7.5613
PSA	128.6
MR	141.752
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.37153
PM7_Total_Energy_ev	-7179.02788
PM7_Electronic_Energy_ev	-67427.64183
PM7_Dipole_Debye	5.08373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	488.25
PM7_COSMO_Volue_cubic_ang	620.41
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.280830343413634
OPENEYE_Name	5-cyclopropyl-2-ethyl-3-[[3-ethyl-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C5CC5)C(=O)N)CC)NS(=O)(=O)C(F)(F)F
Canonical_SMILES	CCc1c(oc2c1cc(cc2)Cn1c(CC)nc(c1C(=O)N)C1CC1)c1ccccc1NS(=O)(=O)C(F)(F)F
InChI	1/C27H27F3N4O4S/c1-3-17-19-13-15(14-34-22(4-2)32-23(16-10-11-16)24(34)26(31)35)9-12-21(19)38-25(17)18-7-5-6-8-20(18)33-39(36,37)27(28,29)30/h5-9,12-13,16,33H,3-4,10-11,14H2,1-2H3,(H2,31,35)/f/h31H2
InChI_3D	1S/C27H27F3N4O4S/c1-3-17-19-13-15(14-34-22(4-2)32-23(16-10-11-16)24(34)26(31)35)9-12-21(19)38-25(17)18-7-5-6-8-20(18)33-39(36,37)27(28,29)30/h5-9,12-13,16,33H,3-4,10-11,14H2,1-2H3,(H2,31,35)
AuxInfo	1/1/N:22,23,24,26,1,2,3,5,4,19,20,6,7,25,10,21,11,9,8,12,13,17,16,15,14,18,27,36,37,38,30,28,31,29,32,33,34,35,39/E:(10,11)(28,29,30)(36,37)/F:m/E:m/CRV:39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s8;d5s9;s6d8;s9d11;;d15;;s15;;s19;s16s19s20;;;s11s22;s10;s17s23;;s16d17;s15s17s25;s18;s12;d18;;;s13s14;s27;s27;s27;s27s31d33d34;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;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;2.4215,4.7675,0;2.0064,7.4226,0;.8009,4.597,0;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;4.3778,4.3517,0;3.5225,.6155,0;3.3997,4.5596,0;.8057,1.5907,0;2.5711,.3078,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.2564,7.4275,0;-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;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;4.4817,4.8408,0;4.2739,3.8626,0;4.8669,4.2478,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;3.5036,5.0487,0;3.2957,4.0705,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-.788,1.6214,0;-1.6351,1.441,0;.0052,6.9952,0;
Duplicates	CHEMBL107967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107967.sdf