CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190782 (2533040)

Formula C₂₀H₁₀F₁₀N₆

MW 524.34

InChIKey RDYNSXBODMBWHS-YSCKJUGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 36

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 5.87

logP 7.1816

PSA 78.52

MR 105.735

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.97437

PM7_Total_Energy_ev -8364.48717

PM7_Electronic_Energy_ev -58497.03642

PM7_Dipole_Debye 2.18049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -2.102

PM7_COSMO_Area_square_ang 448.47

PM7_COSMO_Volue_cubic_ang 501.18

PM7_Electron_Affinity_ev 2.102

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -5.572

PM7_Electronigativity_ev 5.572

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 4.473657636887608

OPENEYE_Name ~{N}6-[3,5-bis(trifluoromethyl)phenyl]-~{N}5-(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)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)F

Canonical_SMILES Fc1ccccc1Nc1nc2nc([nH]c2nc1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F

InChI 1/C20H10F10N6/c21-11-3-1-2-4-12(11)32-14-13(33-15-16(34-14)36-17(35-15)20(28,29)30)31-10-6-8(18(22,23)24)5-9(7-10)19(25,26)27/h1-7H,(H3,31,32,33,34,35,36)/f/h31-32,35H

InChI_3D 1S/C20H10F10N6/c21-11-3-1-2-4-12(11)32-14-13(33-15-16(34-14)36-17(35-15)20(28,29)30)31-10-6-8(18(22,23)24)5-9(7-10)19(25,26)27/h1-7H,(H3,31,32,33,34,35,36)

AuxInfo 1/1/N:2,1,4,3,5,6,7,8,9,11,12,10,16,15,14,13,17,18,19,20,27,28,29,30,31,32,33,34,35,36,26,25,23,21,24,22/E:(6,7)(8,9)(18,19)(22,23,24,25,26,27)(28,29,30)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s5d7;d3;d6s7;d4s10;;d13;;s15;;s8;s9;s17;s13d15;s13d17;s14d16;s14s17;s10s15;s11s16;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s24;s25;s26;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7352,-2.0025,0;.0012,-3.0051,0;-.8762,4.5137,0;-.0044,3.0135,0;-1.7394,3.0084,0;-.0073,4.0187,0;-1.7423,4.0136,0;-.8639,-1.5012,0;-.8704,2.5033,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;.8565,4.5225,0;-2.609,4.5124,0;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;.3528,5.3863,0;1.3603,3.6586,0;1.7204,5.0262,0;-3.1078,3.6456,0;-2.1103,5.3791,0;-3.4758,5.0111,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.1673,-3.2518,0;-.8716,-4.0064,0;-2.1682,-1.7524,0;.4331,-3.2571,0;-.8777,5.0137,0;.4301,2.766,0;-2.1724,2.7585,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5190782

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190782.sdf

Formula	C₂₀H₁₀F₁₀N₆
MW	524.34
InChIKey	RDYNSXBODMBWHS-YSCKJUGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	36
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	5.87
logP	7.1816
PSA	78.52
MR	105.735
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.97437
PM7_Total_Energy_ev	-8364.48717
PM7_Electronic_Energy_ev	-58497.03642
PM7_Dipole_Debye	2.18049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-2.102
PM7_COSMO_Area_square_ang	448.47
PM7_COSMO_Volue_cubic_ang	501.18
PM7_Electron_Affinity_ev	2.102
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-5.572
PM7_Electronigativity_ev	5.572
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	4.473657636887608
OPENEYE_Name	~{N}6-[3,5-bis(trifluoromethyl)phenyl]-~{N}5-(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)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)F
Canonical_SMILES	Fc1ccccc1Nc1nc2nc([nH]c2nc1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI	1/C20H10F10N6/c21-11-3-1-2-4-12(11)32-14-13(33-15-16(34-14)36-17(35-15)20(28,29)30)31-10-6-8(18(22,23)24)5-9(7-10)19(25,26)27/h1-7H,(H3,31,32,33,34,35,36)/f/h31-32,35H
InChI_3D	1S/C20H10F10N6/c21-11-3-1-2-4-12(11)32-14-13(33-15-16(34-14)36-17(35-15)20(28,29)30)31-10-6-8(18(22,23)24)5-9(7-10)19(25,26)27/h1-7H,(H3,31,32,33,34,35,36)
AuxInfo	1/1/N:2,1,4,3,5,6,7,8,9,11,12,10,16,15,14,13,17,18,19,20,27,28,29,30,31,32,33,34,35,36,26,25,23,21,24,22/E:(6,7)(8,9)(18,19)(22,23,24,25,26,27)(28,29,30)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s5d7;d3;d6s7;d4s10;;d13;;s15;;s8;s9;s17;s13d15;s13d17;s14d16;s14s17;s10s15;s11s16;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s24;s25;s26;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7352,-2.0025,0;.0012,-3.0051,0;-.8762,4.5137,0;-.0044,3.0135,0;-1.7394,3.0084,0;-.0073,4.0187,0;-1.7423,4.0136,0;-.8639,-1.5012,0;-.8704,2.5033,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;.8565,4.5225,0;-2.609,4.5124,0;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;.3528,5.3863,0;1.3603,3.6586,0;1.7204,5.0262,0;-3.1078,3.6456,0;-2.1103,5.3791,0;-3.4758,5.0111,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.1673,-3.2518,0;-.8716,-4.0064,0;-2.1682,-1.7524,0;.4331,-3.2571,0;-.8777,5.0137,0;.4301,2.766,0;-2.1724,2.7585,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5190782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190782.sdf