CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185172 (2526933)

Formula C₂₀H₉F₁₁N₆

MW 542.33

InChIKey BPDHHOMBLQLYRW-WSKXOCQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 7.3207

PSA 78.52

MR 105.693

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.43258

PM7_Total_Energy_ev -8816.91551

PM7_Electronic_Energy_ev -59951.99256

PM7_Dipole_Debye 4.24836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -2.364

PM7_COSMO_Area_square_ang 456.81

PM7_COSMO_Volue_cubic_ang 507.96

PM7_Electron_Affinity_ev 2.364

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -5.9625

PM7_Electronigativity_ev 5.9625

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 4.939753543142976

OPENEYE_Name ~{N}5,~{N}6-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine

SMILES c1cc(cc(c1C(F)(F)F)F)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccc(c(c4)F)C(F)(F)F

Canonical_SMILES Fc1cc(ccc1C(F)(F)F)Nc1nc2[nH]c(nc2nc1Nc1ccc(c(c1)F)C(F)(F)F)C(F)(F)F

InChI 1/C20H9F11N6/c21-11-5-7(1-3-9(11)18(23,24)25)32-13-14(33-8-2-4-10(12(22)6-8)19(26,27)28)35-16-15(34-13)36-17(37-16)20(29,30)31/h1-6H,(H3,32,33,34,35,36,37)/f/h32-33,36H

InChI_3D 1S/C20H9F11N6/c21-11-5-7(1-3-9(11)18(23,24)25)32-13-14(33-8-2-4-10(12(22)6-8)19(26,27)28)35-16-15(34-13)36-17(37-16)20(29,30)31/h1-6H,(H3,32,33,34,35,36,37)

AuxInfo 1/1/N:3,4,1,2,5,6,9,10,7,8,11,12,15,16,13,14,17,18,19,20,27,28,29,30,31,32,33,34,35,36,37,25,26,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(23,24,25,26,27,28)(29,30,31)(32,33)(34,35)(36,37)/F:4,3,2,1,6,5,10,9,8,7,12,11,16,15,14,13,17,19,18,20,28,27,32,33,34,29,30,31,35,36,37,26,25,23,21,24,22/E:(23,24,25)(26,27,28)(29,30,31)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;d13;;s15;;s7;s8;s17;s13d15;s13d17;s14d16;s14s17;s9s15;s10s16;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s24;s25;s26;/rC:.0079,-3.0013,0;-1.7444,4.002,0;.0021,-2.0013,0;-1.7372,3.002,0;-1.733,-2.0063,0;-.0021,3.0097,0;-.8612,-3.5064,0;-.8761,4.5084,0;-.8639,-1.5012,0;-.8704,2.5033,0;-1.7361,-3.0114,0;-.0005,4.0148,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-.8554,-4.5064,0;-.8834,5.5084,0;4.2858,.5023,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;-2.6007,-3.5139,0;.8633,4.5186,0;.1446,-4.5005,0;-1.8554,-4.5122,0;-.8496,-5.5063,0;-1.8834,5.5011,0;.1166,5.5157,0;-.8907,6.5084,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.4419,-3.2494,0;-2.1789,4.2495,0;.4344,-1.75,0;-2.1691,2.7501,0;-2.166,-1.7563,0;.4313,2.7603,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5185172

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185172.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185172.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185172.sdf

Formula	C₂₀H₉F₁₁N₆
MW	542.33
InChIKey	BPDHHOMBLQLYRW-WSKXOCQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	7.3207
PSA	78.52
MR	105.693
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.43258
PM7_Total_Energy_ev	-8816.91551
PM7_Electronic_Energy_ev	-59951.99256
PM7_Dipole_Debye	4.24836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-2.364
PM7_COSMO_Area_square_ang	456.81
PM7_COSMO_Volue_cubic_ang	507.96
PM7_Electron_Affinity_ev	2.364
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-5.9625
PM7_Electronigativity_ev	5.9625
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	4.939753543142976
OPENEYE_Name	~{N}5,~{N}6-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1cc(cc(c1C(F)(F)F)F)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccc(c(c4)F)C(F)(F)F
Canonical_SMILES	Fc1cc(ccc1C(F)(F)F)Nc1nc2[nH]c(nc2nc1Nc1ccc(c(c1)F)C(F)(F)F)C(F)(F)F
InChI	1/C20H9F11N6/c21-11-5-7(1-3-9(11)18(23,24)25)32-13-14(33-8-2-4-10(12(22)6-8)19(26,27)28)35-16-15(34-13)36-17(37-16)20(29,30)31/h1-6H,(H3,32,33,34,35,36,37)/f/h32-33,36H
InChI_3D	1S/C20H9F11N6/c21-11-5-7(1-3-9(11)18(23,24)25)32-13-14(33-8-2-4-10(12(22)6-8)19(26,27)28)35-16-15(34-13)36-17(37-16)20(29,30)31/h1-6H,(H3,32,33,34,35,36,37)
AuxInfo	1/1/N:3,4,1,2,5,6,9,10,7,8,11,12,15,16,13,14,17,18,19,20,27,28,29,30,31,32,33,34,35,36,37,25,26,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(23,24,25,26,27,28)(29,30,31)(32,33)(34,35)(36,37)/F:4,3,2,1,6,5,10,9,8,7,12,11,16,15,14,13,17,19,18,20,28,27,32,33,34,29,30,31,35,36,37,26,25,23,21,24,22/E:(23,24,25)(26,27,28)(29,30,31)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;d13;;s15;;s7;s8;s17;s13d15;s13d17;s14d16;s14s17;s9s15;s10s16;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s24;s25;s26;/rC:.0079,-3.0013,0;-1.7444,4.002,0;.0021,-2.0013,0;-1.7372,3.002,0;-1.733,-2.0063,0;-.0021,3.0097,0;-.8612,-3.5064,0;-.8761,4.5084,0;-.8639,-1.5012,0;-.8704,2.5033,0;-1.7361,-3.0114,0;-.0005,4.0148,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-.8554,-4.5064,0;-.8834,5.5084,0;4.2858,.5023,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;-2.6007,-3.5139,0;.8633,4.5186,0;.1446,-4.5005,0;-1.8554,-4.5122,0;-.8496,-5.5063,0;-1.8834,5.5011,0;.1166,5.5157,0;-.8907,6.5084,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.4419,-3.2494,0;-2.1789,4.2495,0;.4344,-1.75,0;-2.1691,2.7501,0;-2.166,-1.7563,0;.4313,2.7603,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5185172
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185172.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185172.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185172.sdf