CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189341 (2531406)

Formula C₁₈H₁₁F₅N₆

MW 406.32

InChIKey IOPQYLVJOOLGMM-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 -79.5577

PM7_Total_Energy_ev -5802.49447

PM7_Electronic_Energy_ev -39464.4296

PM7_Dipole_Debye 4.24521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 377.31

PM7_COSMO_Volue_cubic_ang 412.78

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 6.912

PM7_Global_Hardness_ev 3.456

PM7_Global_Softness_ev 0.28935185185185186

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -0.864

PM7_Electrophilicity_ev 3.946720052083333

OPENEYE_Name ~{N}5,~{N}6-bis(2-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)Nc4ccccc4F)F

Canonical_SMILES Fc1ccccc1Nc1nc2nc([nH]c2nc1Nc1ccccc1F)C(F)(F)F

InChI 1/C18H11F5N6/c19-9-5-1-3-7-11(9)24-13-14(25-12-8-4-2-6-10(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/c19-9-5-1-3-7-11(9)24-13-14(25-12-8-4-2-6-10(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:3,4,1,2,7,8,5,6,11,12,9,10,15,16,13,14,17,18,25,26,27,28,29,23,24,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22,23)(24,25)(26,27)(28,29)/F:4,3,2,1,8,7,6,5,12,11,10,9,16,15,14,13,17,18,26,25,27,28,29,24,23,21,19,22,20/E:(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;;s15;;s17;s13d15;s13d17;s14d16;s14s17;s9s15;s10s16;s11;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;/rC:-1.7339,-3.0025,0;-1.7468,4.0008,0;-.8701,-3.5064,0;-.8852,4.5084,0;-1.7352,-2.0025,0;-1.7438,3.0008,0;.0012,-3.0051,0;-.0117,4.0109,0;-.8639,-1.5012,0;-.8704,2.5033,0;.0087,-2,0;.0001,3.0058,0;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;-.8653,-.5012,0;-.8675,1.5033,0;.8755,-1.5013,0;.8691,2.5109,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.1673,-3.2518,0;-2.1813,4.2482,0;-.8716,-4.0064,0;-.8888,5.0084,0;-2.1682,-1.7524,0;-2.1758,2.7489,0;.4331,-3.2571,0;.4191,4.2647,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5189341

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189341.sdf

Formula	C₁₈H₁₁F₅N₆
MW	406.32
InChIKey	IOPQYLVJOOLGMM-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	-79.5577
PM7_Total_Energy_ev	-5802.49447
PM7_Electronic_Energy_ev	-39464.4296
PM7_Dipole_Debye	4.24521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	377.31
PM7_COSMO_Volue_cubic_ang	412.78
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	6.912
PM7_Global_Hardness_ev	3.456
PM7_Global_Softness_ev	0.28935185185185186
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-0.864
PM7_Electrophilicity_ev	3.946720052083333
OPENEYE_Name	~{N}5,~{N}6-bis(2-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)Nc4ccccc4F)F
Canonical_SMILES	Fc1ccccc1Nc1nc2nc([nH]c2nc1Nc1ccccc1F)C(F)(F)F
InChI	1/C18H11F5N6/c19-9-5-1-3-7-11(9)24-13-14(25-12-8-4-2-6-10(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/c19-9-5-1-3-7-11(9)24-13-14(25-12-8-4-2-6-10(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:3,4,1,2,7,8,5,6,11,12,9,10,15,16,13,14,17,18,25,26,27,28,29,23,24,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22,23)(24,25)(26,27)(28,29)/F:4,3,2,1,8,7,6,5,12,11,10,9,16,15,14,13,17,18,26,25,27,28,29,24,23,21,19,22,20/E:(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;;s15;;s17;s13d15;s13d17;s14d16;s14s17;s9s15;s10s16;s11;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;/rC:-1.7339,-3.0025,0;-1.7468,4.0008,0;-.8701,-3.5064,0;-.8852,4.5084,0;-1.7352,-2.0025,0;-1.7438,3.0008,0;.0012,-3.0051,0;-.0117,4.0109,0;-.8639,-1.5012,0;-.8704,2.5033,0;.0087,-2,0;.0001,3.0058,0;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;-.8653,-.5012,0;-.8675,1.5033,0;.8755,-1.5013,0;.8691,2.5109,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.1673,-3.2518,0;-2.1813,4.2482,0;-.8716,-4.0064,0;-.8888,5.0084,0;-2.1682,-1.7524,0;-2.1758,2.7489,0;.4331,-3.2571,0;.4191,4.2647,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5189341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189341.sdf