CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191439_t0 (2533764)

Formula C₁₅H₁₁F₇N₆

MW 408.29

InChIKey KPTBJHIBWYHMOL-BTDRUJTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

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 4.48

logP 4.7647

PSA 78.52

MR 85.2981

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.35977

PM7_Total_Energy_ev -6366.81965

PM7_Electronic_Energy_ev -40302.50881

PM7_Dipole_Debye 3.70935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -1.682

PM7_COSMO_Area_square_ang 370.87

PM7_COSMO_Volue_cubic_ang 401.33

PM7_Electron_Affinity_ev 1.682

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 3.8597372928952542

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

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

Canonical_SMILES Fc1ccccc1Nc1nc2nc([nH]c2nc1NCCC(F)(F)F)C(F)(F)F

InChI 1/C15H11F7N6/c16-7-3-1-2-4-8(7)24-10-9(23-6-5-14(17,18)19)25-11-12(26-10)28-13(27-11)15(20,21)22/h1-4H,5-6H2,(H3,23,24,25,26,27,28)/f/h23-24,27H

InChI_3D 1S/C15H11F7N6/c16-7-3-1-2-4-8(7)24-10-9(23-6-5-14(17,18)19)25-11-12(26-10)28-13(27-11)15(20,21)22/h1-4H,5-6H2,(H3,23,24,25,26,27,28)

AuxInfo 1/1/N:2,1,4,3,12,13,6,5,10,9,8,7,11,15,14,22,26,27,28,23,24,25,21,20,18,16,19,17/E:(17,18,19)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNNFFFFFFFHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;s12;s11;s12;s7d9;s7d11;s8d10;s8s11;s5s9;s10s13;s6;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s12;s12;s13;s13;s19;s20;s21;/rC:.0102,-3,0;-.8522,-3.5063,0;.0088,-2,0;-1.7249,-3.0075,0;-.8639,-1.5012,0;-1.7352,-2.0024,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-.8733,3.5033,0;-.8704,2.5033,0;4.2858,.5023,0;-.8762,4.5033,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;-2.6034,-1.5062,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.1238,4.5062,0;-1.8762,4.5004,0;-.8791,5.5033,0;.4443,-3.2482,0;-.8493,-4.0063,0;.4411,-1.7488,0;-2.156,-3.2607,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5191439_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t0.sdf

Formula	C₁₅H₁₁F₇N₆
MW	408.29
InChIKey	KPTBJHIBWYHMOL-BTDRUJTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
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	4.48
logP	4.7647
PSA	78.52
MR	85.2981
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.35977
PM7_Total_Energy_ev	-6366.81965
PM7_Electronic_Energy_ev	-40302.50881
PM7_Dipole_Debye	3.70935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-1.682
PM7_COSMO_Area_square_ang	370.87
PM7_COSMO_Volue_cubic_ang	401.33
PM7_Electron_Affinity_ev	1.682
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	3.8597372928952542
OPENEYE_Name	~{N}5-(2-fluorophenyl)-2-(trifluoromethyl)-~{N}6-(3,3,3-trifluoropropyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1ccc(c(c1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)NCCC(F)(F)F)F
Canonical_SMILES	Fc1ccccc1Nc1nc2nc([nH]c2nc1NCCC(F)(F)F)C(F)(F)F
InChI	1/C15H11F7N6/c16-7-3-1-2-4-8(7)24-10-9(23-6-5-14(17,18)19)25-11-12(26-10)28-13(27-11)15(20,21)22/h1-4H,5-6H2,(H3,23,24,25,26,27,28)/f/h23-24,27H
InChI_3D	1S/C15H11F7N6/c16-7-3-1-2-4-8(7)24-10-9(23-6-5-14(17,18)19)25-11-12(26-10)28-13(27-11)15(20,21)22/h1-4H,5-6H2,(H3,23,24,25,26,27,28)
AuxInfo	1/1/N:2,1,4,3,12,13,6,5,10,9,8,7,11,15,14,22,26,27,28,23,24,25,21,20,18,16,19,17/E:(17,18,19)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNNFFFFFFFHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;s12;s11;s12;s7d9;s7d11;s8d10;s8s11;s5s9;s10s13;s6;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s12;s12;s13;s13;s19;s20;s21;/rC:.0102,-3,0;-.8522,-3.5063,0;.0088,-2,0;-1.7249,-3.0075,0;-.8639,-1.5012,0;-1.7352,-2.0024,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;-.8733,3.5033,0;-.8704,2.5033,0;4.2858,.5023,0;-.8762,4.5033,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;-2.6034,-1.5062,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;.1238,4.5062,0;-1.8762,4.5004,0;-.8791,5.5033,0;.4443,-3.2482,0;-.8493,-4.0063,0;.4411,-1.7488,0;-2.156,-3.2607,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5191439_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t0.sdf