CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188278_t0 (2530247)

Formula C₁₈H₁₈F₄N₆

MW 394.38

InChIKey KSUILNCSCWJHCB-BTDRUJTONA-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 -87.91021

PM7_Total_Energy_ev -5432.63522

PM7_Electronic_Energy_ev -39166.92859

PM7_Dipole_Debye 6.11548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 383.05

PM7_COSMO_Volue_cubic_ang 428.55

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.5185858794674143

OPENEYE_Name ~{N}6-cyclohexyl-~{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)NC4CCCCC4)F

Canonical_SMILES Fc1ccccc1Nc1nc2nc([nH]c2nc1NC1CCCCC1)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/h23-24,27H

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;s7d11;s8d10;s8s11;s5s9;s10s17;s6;s18;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;s24;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7352,-2.0025,0;.0012,-3.0051,0;-.8639,-1.5012,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-2.1723,4.787,0;-2.5125,3.8466,0;-1.1889,4.9683,0;-1.8626,3.0797,0;-.539,4.2014,0;-.8726,3.2533,0;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;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;-2.1752,5.287,0;-2.6651,4.8719,0;-2.9462,4.0953,0;-2.8324,3.4623,0;-.7573,5.2208,0;-1.3631,5.437,0;-2.2949,2.8285,0;-1.6912,2.6101,0;-.1038,3.9553,0;-.2202,4.5867,0;-.3796,3.1698,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5188278_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t0.sdf

Formula	C₁₈H₁₈F₄N₆
MW	394.38
InChIKey	KSUILNCSCWJHCB-BTDRUJTONA-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	-87.91021
PM7_Total_Energy_ev	-5432.63522
PM7_Electronic_Energy_ev	-39166.92859
PM7_Dipole_Debye	6.11548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	383.05
PM7_COSMO_Volue_cubic_ang	428.55
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.5185858794674143
OPENEYE_Name	~{N}6-cyclohexyl-~{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)NC4CCCCC4)F
Canonical_SMILES	Fc1ccccc1Nc1nc2nc([nH]c2nc1NC1CCCCC1)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/h23-24,27H
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;s7d11;s8d10;s8s11;s5s9;s10s17;s6;s18;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;s24;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7352,-2.0025,0;.0012,-3.0051,0;-.8639,-1.5012,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-2.1723,4.787,0;-2.5125,3.8466,0;-1.1889,4.9683,0;-1.8626,3.0797,0;-.539,4.2014,0;-.8726,3.2533,0;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;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;-2.1752,5.287,0;-2.6651,4.8719,0;-2.9462,4.0953,0;-2.8324,3.4623,0;-.7573,5.2208,0;-1.3631,5.437,0;-2.2949,2.8285,0;-1.6912,2.6101,0;-.1038,3.9553,0;-.2202,4.5867,0;-.3796,3.1698,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5188278_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188278_t0.sdf