CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198820 (2541753)

Formula C₁₈H₁₁F₅N₆

MW 406.32

InChIKey GFQCJNPHFURISL-ZYBQDSMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 43

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 0

XLogP3 0

XLogP 4.19

logP 5.2831

PSA 78.52

MR 95.6891

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.87907

PM7_Total_Energy_ev -5802.64293

PM7_Electronic_Energy_ev -39185.52011

PM7_Dipole_Debye 4.24327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.831

PM7_COSMO_Area_square_ang 379.79

PM7_COSMO_Volue_cubic_ang 413.92

PM7_Electron_Affinity_ev 1.831

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 4.054136768082664

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

SMILES c1ccc(c(c1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4cccc(c4)F)F

Canonical_SMILES Fc1cccc(c1)Nc1nc2[nH]c(nc2nc1Nc1ccccc1F)C(F)(F)F

InChI 1/C18H11F5N6/c19-9-4-3-5-10(8-9)24-13-14(25-12-7-2-1-6-11(12)20)27-16-15(26-13)28-17(29-16)18(21,22)23/h1-8H,(H3,24,25,26,27,28,29)/f/h24-25,28H

InChI_3D 1S/C18H11F5N6/c19-9-4-3-5-10(8-9)24-13-14(25-12-7-2-1-6-11(12)20)27-16-15(26-13)28-17(29-16)18(21,22)23/h1-8H,(H3,24,25,26,27,28,29)

AuxInfo 1/1/N:2,1,3,7,5,6,4,8,11,9,12,10,16,15,14,13,17,18,25,26,27,28,29,23,24,21,19,22,20/E:(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;s5d8;d4;d7s8;d6s10;;d13;;s15;;s17;s13d15;s13d17;s14d16;s14s17;s9s16;s10s15;s11;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7444,4.002,0;-1.7352,-2.0025,0;-1.7372,3.002,0;.0012,-3.0051,0;-.8761,4.5084,0;-.0021,3.0097,0;-.8704,2.5033,0;-.8639,-1.5012,0;-.0005,4.0148,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8675,1.5033,0;-.8653,-.5012,0;.8633,4.5186,0;.8755,-1.5013,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.1673,-3.2518,0;-.8716,-4.0064,0;-2.1789,4.2495,0;-2.1682,-1.7524,0;-2.1691,2.7501,0;.4331,-3.2571,0;-.8798,5.0084,0;.4313,2.7603,0;2.8483,1.7923,0;-1.2998,1.252,0;-1.2987,-.2518,0;

Duplicates CHEMBL5198820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198820.sdf

Formula	C₁₈H₁₁F₅N₆
MW	406.32
InChIKey	GFQCJNPHFURISL-ZYBQDSMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	43
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	0
XLogP3	0
XLogP	4.19
logP	5.2831
PSA	78.52
MR	95.6891
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.87907
PM7_Total_Energy_ev	-5802.64293
PM7_Electronic_Energy_ev	-39185.52011
PM7_Dipole_Debye	4.24327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.831
PM7_COSMO_Area_square_ang	379.79
PM7_COSMO_Volue_cubic_ang	413.92
PM7_Electron_Affinity_ev	1.831
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	4.054136768082664
OPENEYE_Name	~{N}5-(2-fluorophenyl)-~{N}6-(3-fluorophenyl)-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1ccc(c(c1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4cccc(c4)F)F
Canonical_SMILES	Fc1cccc(c1)Nc1nc2[nH]c(nc2nc1Nc1ccccc1F)C(F)(F)F
InChI	1/C18H11F5N6/c19-9-4-3-5-10(8-9)24-13-14(25-12-7-2-1-6-11(12)20)27-16-15(26-13)28-17(29-16)18(21,22)23/h1-8H,(H3,24,25,26,27,28,29)/f/h24-25,28H
InChI_3D	1S/C18H11F5N6/c19-9-4-3-5-10(8-9)24-13-14(25-12-7-2-1-6-11(12)20)27-16-15(26-13)28-17(29-16)18(21,22)23/h1-8H,(H3,24,25,26,27,28,29)
AuxInfo	1/1/N:2,1,3,7,5,6,4,8,11,9,12,10,16,15,14,13,17,18,25,26,27,28,29,23,24,21,19,22,20/E:(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;s5d8;d4;d7s8;d6s10;;d13;;s15;;s17;s13d15;s13d17;s14d16;s14s17;s9s16;s10s15;s11;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7444,4.002,0;-1.7352,-2.0025,0;-1.7372,3.002,0;.0012,-3.0051,0;-.8761,4.5084,0;-.0021,3.0097,0;-.8704,2.5033,0;-.8639,-1.5012,0;-.0005,4.0148,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8675,1.5033,0;-.8653,-.5012,0;.8633,4.5186,0;.8755,-1.5013,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.1673,-3.2518,0;-.8716,-4.0064,0;-2.1789,4.2495,0;-2.1682,-1.7524,0;-2.1691,2.7501,0;.4331,-3.2571,0;-.8798,5.0084,0;.4313,2.7603,0;2.8483,1.7923,0;-1.2998,1.252,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5198820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198820.sdf