CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104281 (4434)

Formula C₂₆H₂₂F₆N₄O₄S

MW 600.54

InChIKey UVFOPYBSQPAXJS-UYLYIRGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 67

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 6.03

logP 8.0177

PSA 128.6

MR 136.981

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.52757

PM7_Total_Energy_ev -8385.96533

PM7_Electronic_Energy_ev -73840.75535

PM7_Dipole_Debye 2.96241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 508.72

PM7_COSMO_Volue_cubic_ang 624.52

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.4345

PM7_Electronigativity_ev 5.4345

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.782019496734537

OPENEYE_Name 5-cyclopropyl-2-ethyl-3-[[3-(trifluoromethyl)-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)C(F)(F)F)NS(=O)(=O)C(F)(F)F

Canonical_SMILES CCc1nc(c(n1Cc1ccc2c(c1)c(c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(F)(F)F)C(=O)N)C1CC1

InChI 1/C26H22F6N4O4S/c1-2-19-34-21(14-8-9-14)22(24(33)37)36(19)12-13-7-10-18-16(11-13)20(25(27,28)29)23(40-18)15-5-3-4-6-17(15)35-41(38,39)26(30,31)32/h3-7,10-11,14,35H,2,8-9,12H2,1H3,(H2,33,37)/f/h33H2

InChI_3D 1S/C26H22F6N4O4S/c1-2-19-34-21(14-8-9-14)22(24(33)37)36(19)12-13-7-10-18-16(11-13)20(25(27,28)29)23(40-18)15-5-3-4-6-17(15)35-41(38,39)26(30,31)32/h3-7,10-11,14,35H,2,8-9,12H2,1H3,(H2,33,37)

AuxInfo 1/1/N:22,24,1,2,3,5,4,19,20,6,7,23,10,21,9,8,12,13,17,11,16,15,14,18,25,26,35,36,37,38,39,40,29,27,30,28,31,32,33,34,41/E:(8,9)(27,28,29)(30,31,32)(38,39)/F:m/E:m/CRV:41.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s8;d5s9;s6d8;s9d11;;d15;;s15;;s19;s16s19s20;;s10;s17s22;s11;;s16d17;s15s17s23;s18;s12;d18;;;s13s14;s25;s25;s25;s26;s26;s26;s26s30d32d33;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:4.3917,8.0665,0;3.8966,8.9354,0;3.8918,7.2004,0;-.0669,3.0935,0;2.8914,8.9382,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.8866,7.2032,0;.8041,2.5907,0;2.4215,4.7675,0;2.3813,8.0721,0;.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;3.5225,.6155,0;.8057,1.5907,0;2.5711,.3078,0;3.3997,4.5596,0;-.3638,9.8119,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.6313,8.077,0;-1.6941,-.3608,0;-.7337,8.4469,0;1.0012,9.442,0;1.0103,5.5821,0;3.6075,5.5378,0;3.1918,3.5814,0;4.3778,4.3517,0;-.8614,10.6793,0;-1.2312,9.3143,0;.5036,10.3095,0;.1337,8.9445,0;4.8917,8.0651,0;4.1485,9.3673,0;4.1412,6.767,0;-.4992,2.8422,0;2.6439,9.3726,0;-.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;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;.3801,7.6447,0;

Duplicates CHEMBL104281

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104281.sdf

Formula	C₂₆H₂₂F₆N₄O₄S
MW	600.54
InChIKey	UVFOPYBSQPAXJS-UYLYIRGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	67
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	6.03
logP	8.0177
PSA	128.6
MR	136.981
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.52757
PM7_Total_Energy_ev	-8385.96533
PM7_Electronic_Energy_ev	-73840.75535
PM7_Dipole_Debye	2.96241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	508.72
PM7_COSMO_Volue_cubic_ang	624.52
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.4345
PM7_Electronigativity_ev	5.4345
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.782019496734537
OPENEYE_Name	5-cyclopropyl-2-ethyl-3-[[3-(trifluoromethyl)-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)C(F)(F)F)NS(=O)(=O)C(F)(F)F
Canonical_SMILES	CCc1nc(c(n1Cc1ccc2c(c1)c(c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(F)(F)F)C(=O)N)C1CC1
InChI	1/C26H22F6N4O4S/c1-2-19-34-21(14-8-9-14)22(24(33)37)36(19)12-13-7-10-18-16(11-13)20(25(27,28)29)23(40-18)15-5-3-4-6-17(15)35-41(38,39)26(30,31)32/h3-7,10-11,14,35H,2,8-9,12H2,1H3,(H2,33,37)/f/h33H2
InChI_3D	1S/C26H22F6N4O4S/c1-2-19-34-21(14-8-9-14)22(24(33)37)36(19)12-13-7-10-18-16(11-13)20(25(27,28)29)23(40-18)15-5-3-4-6-17(15)35-41(38,39)26(30,31)32/h3-7,10-11,14,35H,2,8-9,12H2,1H3,(H2,33,37)
AuxInfo	1/1/N:22,24,1,2,3,5,4,19,20,6,7,23,10,21,9,8,12,13,17,11,16,15,14,18,25,26,35,36,37,38,39,40,29,27,30,28,31,32,33,34,41/E:(8,9)(27,28,29)(30,31,32)(38,39)/F:m/E:m/CRV:41.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s8;d5s9;s6d8;s9d11;;d15;;s15;;s19;s16s19s20;;s10;s17s22;s11;;s16d17;s15s17s23;s18;s12;d18;;;s13s14;s25;s25;s25;s26;s26;s26;s26s30d32d33;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:4.3917,8.0665,0;3.8966,8.9354,0;3.8918,7.2004,0;-.0669,3.0935,0;2.8914,8.9382,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.8866,7.2032,0;.8041,2.5907,0;2.4215,4.7675,0;2.3813,8.0721,0;.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;3.5225,.6155,0;.8057,1.5907,0;2.5711,.3078,0;3.3997,4.5596,0;-.3638,9.8119,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.6313,8.077,0;-1.6941,-.3608,0;-.7337,8.4469,0;1.0012,9.442,0;1.0103,5.5821,0;3.6075,5.5378,0;3.1918,3.5814,0;4.3778,4.3517,0;-.8614,10.6793,0;-1.2312,9.3143,0;.5036,10.3095,0;.1337,8.9445,0;4.8917,8.0651,0;4.1485,9.3673,0;4.1412,6.767,0;-.4992,2.8422,0;2.6439,9.3726,0;-.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;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;.3801,7.6447,0;
Duplicates	CHEMBL104281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104281.sdf