CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191439_t1 (2533765)

Formula C₁₅H₁₁F₇N₆

MW 408.29

InChIKey KPTBJHIBWYHMOL-AVXPPIFQNA-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 -230.18302

PM7_Total_Energy_ev -6366.81161

PM7_Electronic_Energy_ev -40297.24716

PM7_Dipole_Debye 6.96419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 371.08

PM7_COSMO_Volue_cubic_ang 401.22

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 3.94489494068388

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

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

Canonical_SMILES Fc1ccccc1Nc1nc2[nH]c(nc2nc1NCCC(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/h23-24,28H

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;s7s11;s8d10;s8d11;s5s9;s10s13;s6;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s12;s12;s13;s13;s17;s20;s21;/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;-.8625,-3.507,0;-.8639,-2.507,0;4.2858,-.5035,0;-.8611,-4.507,0;.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;.1389,-4.5056,0;-1.8611,-4.5084,0;-.8597,-5.507,0;-2.1813,3.2424,0;-.8888,4.0026,0;-2.1758,1.7431,0;.4191,3.2589,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;2.8483,.7865,0;-1.2998,.2462,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5191439_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t1.sdf

Formula	C₁₅H₁₁F₇N₆
MW	408.29
InChIKey	KPTBJHIBWYHMOL-AVXPPIFQNA-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	-230.18302
PM7_Total_Energy_ev	-6366.81161
PM7_Electronic_Energy_ev	-40297.24716
PM7_Dipole_Debye	6.96419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	371.08
PM7_COSMO_Volue_cubic_ang	401.22
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	3.94489494068388
OPENEYE_Name	~{N}6-(2-fluorophenyl)-2-(trifluoromethyl)-~{N}5-(3,3,3-trifluoropropyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1ccc(c(c1)Nc2c(nc3c(n2)[nH]c(n3)C(F)(F)F)NCCC(F)(F)F)F
Canonical_SMILES	Fc1ccccc1Nc1nc2[nH]c(nc2nc1NCCC(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/h23-24,28H
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;s7s11;s8d10;s8d11;s5s9;s10s13;s6;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s12;s12;s13;s13;s17;s20;s21;/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;-.8625,-3.507,0;-.8639,-2.507,0;4.2858,-.5035,0;-.8611,-4.507,0;.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;.1389,-4.5056,0;-1.8611,-4.5084,0;-.8597,-5.507,0;-2.1813,3.2424,0;-.8888,4.0026,0;-2.1758,1.7431,0;.4191,3.2589,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;2.8483,.7865,0;-1.2998,.2462,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5191439_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191439_t1.sdf