CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193651 (2536168)

Formula C₂₀H₉F₁₁N₆

MW 542.33

InChIKey NUZXLSZYBVPLRA-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 -393.44117

PM7_Total_Energy_ev -8816.65055

PM7_Electronic_Energy_ev -60074.02675

PM7_Dipole_Debye 3.86874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -2.273

PM7_COSMO_Area_square_ang 456.28

PM7_COSMO_Volue_cubic_ang 508.75

PM7_Electron_Affinity_ev 2.273

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -5.7995

PM7_Electronigativity_ev 5.7995

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 4.768779278321282

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

SMILES c1cc(c(cc1C(F)(F)F)F)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccc(cc4F)C(F)(F)F

Canonical_SMILES Fc1cc(ccc1Nc1nc2nc([nH]c2nc1Nc1ccc(cc1F)C(F)(F)F)C(F)(F)F)C(F)(F)F

InChI 1/C20H9F11N6/c21-9-5-7(18(23,24)25)1-3-11(9)32-13-14(33-12-4-2-8(6-10(12)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/c21-9-5-7(18(23,24)25)1-3-11(9)32-13-14(33-12-4-2-8(6-10(12)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:1,2,3,4,5,6,7,8,11,12,9,10,15,16,13,14,17,18,19,20,27,28,29,30,31,32,33,34,35,36,37,25,26,21,23,22,24/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:2,1,4,3,6,5,8,7,12,11,10,9,16,15,14,13,17,19,18,20,28,27,32,33,34,29,30,31,35,36,37,26,25,23,21,24,22/E:(23,24,25)(26,27,28)(29,30,31)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;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;.0088,-2,0;-1.7438,3.0008,0;-1.7249,-3.0075,0;-.0117,4.0109,0;-.8522,-3.5063,0;-.8852,4.5084,0;-.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;-.8464,-4.5063,0;-.8925,5.5083,0;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;-1.8463,-4.5121,0;.1536,-4.5005,0;-.8406,-5.5063,0;.1075,5.5157,0;-1.8925,5.501,0;-.8998,6.5083,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.4443,-3.2482,0;-2.1813,4.2482,0;.4411,-1.7488,0;-2.1758,2.7489,0;-2.156,-3.2607,0;.4191,4.2647,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5193651

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193651.sdf

Formula	C₂₀H₉F₁₁N₆
MW	542.33
InChIKey	NUZXLSZYBVPLRA-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	-393.44117
PM7_Total_Energy_ev	-8816.65055
PM7_Electronic_Energy_ev	-60074.02675
PM7_Dipole_Debye	3.86874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-2.273
PM7_COSMO_Area_square_ang	456.28
PM7_COSMO_Volue_cubic_ang	508.75
PM7_Electron_Affinity_ev	2.273
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-5.7995
PM7_Electronigativity_ev	5.7995
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	4.768779278321282
OPENEYE_Name	~{N}5,~{N}6-bis[2-fluoro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1cc(c(cc1C(F)(F)F)F)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccc(cc4F)C(F)(F)F
Canonical_SMILES	Fc1cc(ccc1Nc1nc2nc([nH]c2nc1Nc1ccc(cc1F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI	1/C20H9F11N6/c21-9-5-7(18(23,24)25)1-3-11(9)32-13-14(33-12-4-2-8(6-10(12)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/c21-9-5-7(18(23,24)25)1-3-11(9)32-13-14(33-12-4-2-8(6-10(12)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:1,2,3,4,5,6,7,8,11,12,9,10,15,16,13,14,17,18,19,20,27,28,29,30,31,32,33,34,35,36,37,25,26,21,23,22,24/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:2,1,4,3,6,5,8,7,12,11,10,9,16,15,14,13,17,19,18,20,28,27,32,33,34,29,30,31,35,36,37,26,25,23,21,24,22/E:(23,24,25)(26,27,28)(29,30,31)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;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;.0088,-2,0;-1.7438,3.0008,0;-1.7249,-3.0075,0;-.0117,4.0109,0;-.8522,-3.5063,0;-.8852,4.5084,0;-.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;-.8464,-4.5063,0;-.8925,5.5083,0;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;-1.8463,-4.5121,0;.1536,-4.5005,0;-.8406,-5.5063,0;.1075,5.5157,0;-1.8925,5.501,0;-.8998,6.5083,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.4443,-3.2482,0;-2.1813,4.2482,0;.4411,-1.7488,0;-2.1758,2.7489,0;-2.156,-3.2607,0;.4191,4.2647,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5193651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193651.sdf