CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193141_p7 (2535609)

Formula C₂₆H₁₈F₃N₆O

MW 487.47

InChIKey IEFHPGPMLKODKU-UOOYSVTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.1815

PSA 80.01

MR 127.676

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.0917

PM7_Total_Energy_ev -6235.79721

PM7_Electronic_Energy_ev -47707.2068

PM7_Dipole_Debye 42.0095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.496

PM7_LUMO_Energy_ev -5.256

PM7_COSMO_Area_square_ang 492.79

PM7_COSMO_Volue_cubic_ang 538.22

PM7_Electron_Affinity_ev 5.256

PM7_Ionization_Energy_ev 10.496

PM7_Energy_Gap_ev 5.24

PM7_Global_Hardness_ev 2.62

PM7_Global_Softness_ev 0.3816793893129771

PM7_Chemical_Potential_ev -7.876

PM7_Electronigativity_ev 7.876

PM7_Back_Donation_Energy_ev -0.655

PM7_Electrophilicity_ev 11.838048854961832

OPENEYE_Name 3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F

Canonical_SMILES Cc1ncn(c1)c1cc(NC(=O)c2cccc(c2)C#Cc2c[nH]c3n2nccc3)cc(c1)C(F)(F)F

InChI 1/C26H17F3N6O/c1-17-15-34(16-31-17)23-12-20(26(27,28)29)11-21(13-23)33-25(36)19-5-2-4-18(10-19)7-8-22-14-30-24-6-3-9-32-35(22)24/h2-6,9-16H,1H3,(H,33,36)/p+1/fC26H18F3N6O/h30,33H/q+1

InChI_3D 1S/C26H18F3N6O/c1-17-15-34(16-31-17)23-12-20(26(27,28)29)11-21(13-23)33-25(36)19-5-2-4-18(10-19)7-8-22-14-30-24-6-3-9-32-35(22)24/h2-6,9-16,30H,1H3,(H,33,36)

AuxInfo 1/1/N:25,3,22,4,5,21,1,2,23,6,8,7,9,10,11,12,19,13,15,16,18,14,17,20,24,26,34,35,36,27,28,29,32,30,31,33/E:(27,28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;;;s1s4d6;s2d10;d5s6;d7s8;s7d9;d8s9;d11;;s20;d21;s22;s15;s19;s16;s10d20;d12s19;d23;s11s12s17;s14s20s29;s18s24;d24;s26;s26;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s25;s25;s25;s32;s27;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.9117,-5.3307,0;4.5986,-4.381,0;4.2401,-6.0787,0;2.9491,-4.9196,0;.8865,-9.8116,0;2.5359,-9.273,0;1.2449,-8.1139,0;3.2858,-.5036,0;-1.148,-9.3267,0;-.8183,-7.7411,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2555,-5.8769,0;1.8644,-10.021,0;.5734,-8.8618,0;2.2296,-8.3157,0;-2.0176,-8.8328,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5874,-6.621,0;-2.9288,-9.2448,0;2.1733,-10.972,0;2.6938,.311,0;-1.8137,-7.8524,0;.868,-1.5037,0;-.4054,-8.6567,0;1.736,-1.0071,0;2.8977,-7.5716,0;1.6089,-6.4144,0;1.2223,-11.281,0;3.1244,-10.6631,0;2.4823,-11.9231,0;5.4011,-5.4333,0;4.9326,-4.009,0;4.3967,-6.5535,0;2.4602,-4.8149,0;.5525,-10.1836,0;3.0248,-9.3777,0;1.0884,-7.639,0;3.7858,-.5036,0;-1.0938,-9.8238,0;-.5707,-7.3066,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-3.1348,-8.7892,0;-2.7228,-9.7004,0;-3.3844,-9.4507,0;3.3869,-7.6749,0;2.8483,.7865,0;

Duplicates CHEMBL5193141_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193141_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193141_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193141_p7.sdf

Formula	C₂₆H₁₈F₃N₆O
MW	487.47
InChIKey	IEFHPGPMLKODKU-UOOYSVTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.1815
PSA	80.01
MR	127.676
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.0917
PM7_Total_Energy_ev	-6235.79721
PM7_Electronic_Energy_ev	-47707.2068
PM7_Dipole_Debye	42.0095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.496
PM7_LUMO_Energy_ev	-5.256
PM7_COSMO_Area_square_ang	492.79
PM7_COSMO_Volue_cubic_ang	538.22
PM7_Electron_Affinity_ev	5.256
PM7_Ionization_Energy_ev	10.496
PM7_Energy_Gap_ev	5.24
PM7_Global_Hardness_ev	2.62
PM7_Global_Softness_ev	0.3816793893129771
PM7_Chemical_Potential_ev	-7.876
PM7_Electronigativity_ev	7.876
PM7_Back_Donation_Energy_ev	-0.655
PM7_Electrophilicity_ev	11.838048854961832
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
Canonical_SMILES	Cc1ncn(c1)c1cc(NC(=O)c2cccc(c2)C#Cc2c[nH]c3n2nccc3)cc(c1)C(F)(F)F
InChI	1/C26H17F3N6O/c1-17-15-34(16-31-17)23-12-20(26(27,28)29)11-21(13-23)33-25(36)19-5-2-4-18(10-19)7-8-22-14-30-24-6-3-9-32-35(22)24/h2-6,9-16H,1H3,(H,33,36)/p+1/fC26H18F3N6O/h30,33H/q+1
InChI_3D	1S/C26H18F3N6O/c1-17-15-34(16-31-17)23-12-20(26(27,28)29)11-21(13-23)33-25(36)19-5-2-4-18(10-19)7-8-22-14-30-24-6-3-9-32-35(22)24/h2-6,9-16,30H,1H3,(H,33,36)
AuxInfo	1/1/N:25,3,22,4,5,21,1,2,23,6,8,7,9,10,11,12,19,13,15,16,18,14,17,20,24,26,34,35,36,27,28,29,32,30,31,33/E:(27,28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;;;s1s4d6;s2d10;d5s6;d7s8;s7d9;d8s9;d11;;s20;d21;s22;s15;s19;s16;s10d20;d12s19;d23;s11s12s17;s14s20s29;s18s24;d24;s26;s26;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s25;s25;s25;s32;s27;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.9117,-5.3307,0;4.5986,-4.381,0;4.2401,-6.0787,0;2.9491,-4.9196,0;.8865,-9.8116,0;2.5359,-9.273,0;1.2449,-8.1139,0;3.2858,-.5036,0;-1.148,-9.3267,0;-.8183,-7.7411,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2555,-5.8769,0;1.8644,-10.021,0;.5734,-8.8618,0;2.2296,-8.3157,0;-2.0176,-8.8328,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5874,-6.621,0;-2.9288,-9.2448,0;2.1733,-10.972,0;2.6938,.311,0;-1.8137,-7.8524,0;.868,-1.5037,0;-.4054,-8.6567,0;1.736,-1.0071,0;2.8977,-7.5716,0;1.6089,-6.4144,0;1.2223,-11.281,0;3.1244,-10.6631,0;2.4823,-11.9231,0;5.4011,-5.4333,0;4.9326,-4.009,0;4.3967,-6.5535,0;2.4602,-4.8149,0;.5525,-10.1836,0;3.0248,-9.3777,0;1.0884,-7.639,0;3.7858,-.5036,0;-1.0938,-9.8238,0;-.5707,-7.3066,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-3.1348,-8.7892,0;-2.7228,-9.7004,0;-3.3844,-9.4507,0;3.3869,-7.6749,0;2.8483,.7865,0;
Duplicates	CHEMBL5193141_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193141_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193141_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193141_p7.sdf