CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188728 (2530727)

Formula C₂₀H₉F₁₁N₆

MW 542.33

InChIKey YPCWOBSTVCFBRN-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 -390.55956

PM7_Total_Energy_ev -8816.51299

PM7_Electronic_Energy_ev -61522.97277

PM7_Dipole_Debye 5.37904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -2.151

PM7_COSMO_Area_square_ang 450.94

PM7_COSMO_Volue_cubic_ang 507.22

PM7_Electron_Affinity_ev 2.151

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -5.652

PM7_Electronigativity_ev 5.652

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 4.5622827763496145

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

SMILES c1cc(c(c(c1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4cccc(c4F)C(F)(F)F)F)C(F)(F)F

Canonical_SMILES Fc1c(cccc1C(F)(F)F)Nc1nc2[nH]c(nc2nc1Nc1cccc(c1F)C(F)(F)F)C(F)(F)F

InChI 1/C20H9F11N6/c21-11-7(18(23,24)25)3-1-5-9(11)32-13-14(33-10-6-2-4-8(12(10)22)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/c21-11-7(18(23,24)25)3-1-5-9(11)32-13-14(33-10-6-2-4-8(12(10)22)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:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20,27,28,29,30,31,32,33,34,35,36,37,25,26,21,23,22,24/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:2,1,4,3,6,5,8,7,10,9,12,11,16,15,14,13,17,19,18,20,28,27,32,33,34,29,30,31,35,36,37,26,25,23,21,24,22/E:(23,24,25)(26,27,28)(29,30,31)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;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:.0102,-3,0;-1.7468,4.0008,0;-.8522,-3.5063,0;-.8852,4.5084,0;.0088,-2,0;-1.7438,3.0008,0;-1.7249,-3.0075,0;-.0117,4.0109,0;-.8639,-1.5012,0;-.8704,2.5033,0;-1.7352,-2.0024,0;.0001,3.0058,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-2.5872,-3.5138,0;.8499,4.5185,0;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;-2.6034,-1.5062,0;.8691,2.5109,0;-2.0809,-4.3762,0;-3.0935,-2.6515,0;-3.4496,-4.0202,0;.3423,5.3801,0;1.3575,3.6569,0;1.7115,5.0261,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.4443,-3.2482,0;-2.1813,4.2482,0;-.8493,-4.0063,0;-.8888,5.0084,0;.4411,-1.7488,0;-2.1758,2.7489,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5188728

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188728.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188728.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188728.sdf

Formula	C₂₀H₉F₁₁N₆
MW	542.33
InChIKey	YPCWOBSTVCFBRN-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	-390.55956
PM7_Total_Energy_ev	-8816.51299
PM7_Electronic_Energy_ev	-61522.97277
PM7_Dipole_Debye	5.37904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-2.151
PM7_COSMO_Area_square_ang	450.94
PM7_COSMO_Volue_cubic_ang	507.22
PM7_Electron_Affinity_ev	2.151
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-5.652
PM7_Electronigativity_ev	5.652
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	4.5622827763496145
OPENEYE_Name	~{N}5,~{N}6-bis[2-fluoro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1cc(c(c(c1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4cccc(c4F)C(F)(F)F)F)C(F)(F)F
Canonical_SMILES	Fc1c(cccc1C(F)(F)F)Nc1nc2[nH]c(nc2nc1Nc1cccc(c1F)C(F)(F)F)C(F)(F)F
InChI	1/C20H9F11N6/c21-11-7(18(23,24)25)3-1-5-9(11)32-13-14(33-10-6-2-4-8(12(10)22)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/c21-11-7(18(23,24)25)3-1-5-9(11)32-13-14(33-10-6-2-4-8(12(10)22)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:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20,27,28,29,30,31,32,33,34,35,36,37,25,26,21,23,22,24/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:2,1,4,3,6,5,8,7,10,9,12,11,16,15,14,13,17,19,18,20,28,27,32,33,34,29,30,31,35,36,37,26,25,23,21,24,22/E:(23,24,25)(26,27,28)(29,30,31)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;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:.0102,-3,0;-1.7468,4.0008,0;-.8522,-3.5063,0;-.8852,4.5084,0;.0088,-2,0;-1.7438,3.0008,0;-1.7249,-3.0075,0;-.0117,4.0109,0;-.8639,-1.5012,0;-.8704,2.5033,0;-1.7352,-2.0024,0;.0001,3.0058,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-2.5872,-3.5138,0;.8499,4.5185,0;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;-2.6034,-1.5062,0;.8691,2.5109,0;-2.0809,-4.3762,0;-3.0935,-2.6515,0;-3.4496,-4.0202,0;.3423,5.3801,0;1.3575,3.6569,0;1.7115,5.0261,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.4443,-3.2482,0;-2.1813,4.2482,0;-.8493,-4.0063,0;-.8888,5.0084,0;.4411,-1.7488,0;-2.1758,2.7489,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5188728
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188728.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188728.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188728.sdf