CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188278_t1 (2530248)

Formula C₁₈H₁₈F₄N₆

MW 394.38

InChIKey KSUILNCSCWJHCB-AVXPPIFQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

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 0

XLogP3 0

XLogP 4.95

logP 5.145

PSA 78.52

MR 97.4141

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.58029

PM7_Total_Energy_ev -5432.62115

PM7_Electronic_Energy_ev -39163.71955

PM7_Dipole_Debye 5.12177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.526

PM7_COSMO_Area_square_ang 383.17

PM7_COSMO_Volue_cubic_ang 428.31

PM7_Electron_Affinity_ev 1.526

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 3.633877596855699

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

SMILES c1ccc(c(c1)Nc2c(nc3c(n2)[nH]c(n3)C(F)(F)F)NC4CCCCC4)F

Canonical_SMILES Fc1ccccc1Nc1nc2[nH]c(nc2nc1NC1CCCCC1)C(F)(F)F

InChI 1/C18H18F4N6/c19-11-8-4-5-9-12(11)24-14-13(23-10-6-2-1-3-7-10)25-15-16(26-14)28-17(27-15)18(20,21)22/h4-5,8-10H,1-3,6-7H2,(H3,23,24,25,26,27,28)/f/h23-24,28H

InChI_3D 1S/C18H18F4N6/c19-11-8-4-5-9-12(11)24-14-13(23-10-6-2-1-3-7-10)25-15-16(26-14)28-17(27-15)18(20,21)22/h4-5,8-10H,1-3,6-7H2,(H3,23,24,25,26,27,28)

AuxInfo 1/1/N:12,13,14,2,1,15,16,4,3,17,6,5,10,9,8,7,11,18,25,26,27,28,24,23,21,19,22,20/E:(2,3)(6,7)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;s12;s12;s13;s14;s15s16;s11;s7d9;s7s11;s8d10;s8d11;s5s9;s10s17;s6;s18;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s23;s24;/rC:-1.7468,2.995,0;-.8852,3.5026,0;-1.7438,1.995,0;-.0117,3.0051,0;-.8704,1.4975,0;.0001,2,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.2858,-.5036,0;-2.156,-4.7963,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-.8629,-3.257,0;4.2858,-.5035,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8675,.4975,0;-.8653,-1.507,0;.8691,1.5051,0;4.2857,.4965,0;4.2859,-1.5035,0;5.2858,-.5035,0;-2.1813,3.2424,0;-.8888,4.0026,0;-2.1758,1.7431,0;.4191,3.2589,0;-2.1568,-5.2963,0;-2.6484,-4.8834,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-.3702,-3.1714,0;2.8483,.7865,0;-1.2998,.2462,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5188278_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t1.sdf

Formula	C₁₈H₁₈F₄N₆
MW	394.38
InChIKey	KSUILNCSCWJHCB-AVXPPIFQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
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	0
XLogP3	0
XLogP	4.95
logP	5.145
PSA	78.52
MR	97.4141
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.58029
PM7_Total_Energy_ev	-5432.62115
PM7_Electronic_Energy_ev	-39163.71955
PM7_Dipole_Debye	5.12177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.526
PM7_COSMO_Area_square_ang	383.17
PM7_COSMO_Volue_cubic_ang	428.31
PM7_Electron_Affinity_ev	1.526
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	3.633877596855699
OPENEYE_Name	~{N}5-cyclohexyl-~{N}6-(2-fluorophenyl)-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1ccc(c(c1)Nc2c(nc3c(n2)[nH]c(n3)C(F)(F)F)NC4CCCCC4)F
Canonical_SMILES	Fc1ccccc1Nc1nc2[nH]c(nc2nc1NC1CCCCC1)C(F)(F)F
InChI	1/C18H18F4N6/c19-11-8-4-5-9-12(11)24-14-13(23-10-6-2-1-3-7-10)25-15-16(26-14)28-17(27-15)18(20,21)22/h4-5,8-10H,1-3,6-7H2,(H3,23,24,25,26,27,28)/f/h23-24,28H
InChI_3D	1S/C18H18F4N6/c19-11-8-4-5-9-12(11)24-14-13(23-10-6-2-1-3-7-10)25-15-16(26-14)28-17(27-15)18(20,21)22/h4-5,8-10H,1-3,6-7H2,(H3,23,24,25,26,27,28)
AuxInfo	1/1/N:12,13,14,2,1,15,16,4,3,17,6,5,10,9,8,7,11,18,25,26,27,28,24,23,21,19,22,20/E:(2,3)(6,7)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;s12;s12;s13;s14;s15s16;s11;s7d9;s7s11;s8d10;s8d11;s5s9;s10s17;s6;s18;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s23;s24;/rC:-1.7468,2.995,0;-.8852,3.5026,0;-1.7438,1.995,0;-.0117,3.0051,0;-.8704,1.4975,0;.0001,2,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.2858,-.5036,0;-2.156,-4.7963,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-.8629,-3.257,0;4.2858,-.5035,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8675,.4975,0;-.8653,-1.507,0;.8691,1.5051,0;4.2857,.4965,0;4.2859,-1.5035,0;5.2858,-.5035,0;-2.1813,3.2424,0;-.8888,4.0026,0;-2.1758,1.7431,0;.4191,3.2589,0;-2.1568,-5.2963,0;-2.6484,-4.8834,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-.3702,-3.1714,0;2.8483,.7865,0;-1.2998,.2462,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5188278_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t1.sdf