CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186950_p7 (2528832)

Formula C₂₈H₂₀F₃N₆O

MW 513.51

InChIKey SFZAKXGSLNWKGD-MHVQXZRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

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 2

XLogP3 0

XLogP 5.67

logP 5.7505

PSA 80.01

MR 135.176

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.79625

PM7_Total_Energy_ev -6507.37547

PM7_Electronic_Energy_ev -51614.19032

PM7_Dipole_Debye 43.12264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev -5.257

PM7_COSMO_Area_square_ang 522.6

PM7_COSMO_Volue_cubic_ang 575.8

PM7_Electron_Affinity_ev 5.257

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 5.357

PM7_Global_Hardness_ev 2.6785

PM7_Global_Softness_ev 0.3733432891543774

PM7_Chemical_Potential_ev -7.9355

PM7_Electronigativity_ev 7.9355

PM7_Back_Donation_Energy_ev -0.669625

PM7_Electrophilicity_ev 11.755116716445771

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

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C6CC6)C(F)(F)F

Canonical_SMILES O=C(c1cccc(c1)C#Cc1c[nH]c2n1nccc2)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C1CC1

InChI 1/C28H19F3N6O/c29-28(30,31)21-12-22(14-24(13-21)36-16-25(33-17-36)19-7-8-19)35-27(38)20-4-1-3-18(11-20)6-9-23-15-32-26-5-2-10-34-37(23)26/h1-5,10-17,19H,7-8H2,(H,35,38)/p+1/fC28H20F3N6O/h32,35H/q+1

InChI_3D 1S/C28H20F3N6O/c29-28(30,31)21-12-22(14-24(13-21)36-16-25(33-17-36)19-7-8-19)35-27(38)20-4-1-3-18(11-20)6-9-23-15-32-26-5-2-10-34-37(23)26/h1-5,10-17,19,32H,7-8H2,(H,35,38)

AuxInfo 1/1/N:3,22,4,5,21,1,25,26,2,23,6,8,7,9,10,11,12,13,27,15,16,18,14,17,19,20,24,28,36,37,38,29,30,31,34,32,33,35/E:(7,8)(29,30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;;;s1s4d6;s2d10;d5s6;d7s8;s7d9;d8s9;d11;;s20;d21;s22;s15;;s25;s19s25s26;s16;s10d20;d12s19;d23;s11s12s17;s14s20s31;s18s24;d24;s28;s28;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s25;s25;s26;s26;s27;s34;s29;/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;1.2449,-8.1139,0;2.5359,-9.273,0;3.2858,-.5036,0;1.5869,-11.7824,0;3.128,-11.2843,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2555,-5.8769,0;.5734,-8.8618,0;1.8644,-10.021,0;2.2296,-8.3157,0;2.1713,-12.5939,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5874,-6.621,0;.8677,-13.4024,0;1.2392,-14.3308,0;1.8595,-13.544,0;-.4054,-8.6567,0;2.6938,.311,0;3.1242,-12.2859,0;.868,-1.5037,0;2.1733,-10.9721,0;1.736,-1.0071,0;2.8977,-7.5716,0;1.6089,-6.4144,0;-.6105,-9.6355,0;-.2002,-7.678,0;-1.3841,-8.4516,0;5.4011,-5.4333,0;4.9326,-4.009,0;4.3967,-6.5535,0;2.4602,-4.8149,0;.5525,-10.1836,0;1.0884,-7.639,0;3.0248,-9.3777,0;3.7858,-.5036,0;1.0869,-11.7818,0;3.5334,-10.9916,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.3783,-13.505,0;.8515,-12.9027,0;1.5723,-14.7037,0;.8143,-14.5943,0;2.3001,-13.7804,0;3.3869,-7.6749,0;2.8483,.7865,0;

Duplicates CHEMBL5186950_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186950_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186950_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186950_p7.sdf

Formula	C₂₈H₂₀F₃N₆O
MW	513.51
InChIKey	SFZAKXGSLNWKGD-MHVQXZRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
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	2
XLogP3	0
XLogP	5.67
logP	5.7505
PSA	80.01
MR	135.176
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.79625
PM7_Total_Energy_ev	-6507.37547
PM7_Electronic_Energy_ev	-51614.19032
PM7_Dipole_Debye	43.12264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	-5.257
PM7_COSMO_Area_square_ang	522.6
PM7_COSMO_Volue_cubic_ang	575.8
PM7_Electron_Affinity_ev	5.257
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	5.357
PM7_Global_Hardness_ev	2.6785
PM7_Global_Softness_ev	0.3733432891543774
PM7_Chemical_Potential_ev	-7.9355
PM7_Electronigativity_ev	7.9355
PM7_Back_Donation_Energy_ev	-0.669625
PM7_Electrophilicity_ev	11.755116716445771
OPENEYE_Name	~{N}-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C6CC6)C(F)(F)F
Canonical_SMILES	O=C(c1cccc(c1)C#Cc1c[nH]c2n1nccc2)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C1CC1
InChI	1/C28H19F3N6O/c29-28(30,31)21-12-22(14-24(13-21)36-16-25(33-17-36)19-7-8-19)35-27(38)20-4-1-3-18(11-20)6-9-23-15-32-26-5-2-10-34-37(23)26/h1-5,10-17,19H,7-8H2,(H,35,38)/p+1/fC28H20F3N6O/h32,35H/q+1
InChI_3D	1S/C28H20F3N6O/c29-28(30,31)21-12-22(14-24(13-21)36-16-25(33-17-36)19-7-8-19)35-27(38)20-4-1-3-18(11-20)6-9-23-15-32-26-5-2-10-34-37(23)26/h1-5,10-17,19,32H,7-8H2,(H,35,38)
AuxInfo	1/1/N:3,22,4,5,21,1,25,26,2,23,6,8,7,9,10,11,12,13,27,15,16,18,14,17,19,20,24,28,36,37,38,29,30,31,34,32,33,35/E:(7,8)(29,30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;;;s1s4d6;s2d10;d5s6;d7s8;s7d9;d8s9;d11;;s20;d21;s22;s15;;s25;s19s25s26;s16;s10d20;d12s19;d23;s11s12s17;s14s20s31;s18s24;d24;s28;s28;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s25;s25;s26;s26;s27;s34;s29;/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;1.2449,-8.1139,0;2.5359,-9.273,0;3.2858,-.5036,0;1.5869,-11.7824,0;3.128,-11.2843,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2555,-5.8769,0;.5734,-8.8618,0;1.8644,-10.021,0;2.2296,-8.3157,0;2.1713,-12.5939,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5874,-6.621,0;.8677,-13.4024,0;1.2392,-14.3308,0;1.8595,-13.544,0;-.4054,-8.6567,0;2.6938,.311,0;3.1242,-12.2859,0;.868,-1.5037,0;2.1733,-10.9721,0;1.736,-1.0071,0;2.8977,-7.5716,0;1.6089,-6.4144,0;-.6105,-9.6355,0;-.2002,-7.678,0;-1.3841,-8.4516,0;5.4011,-5.4333,0;4.9326,-4.009,0;4.3967,-6.5535,0;2.4602,-4.8149,0;.5525,-10.1836,0;1.0884,-7.639,0;3.0248,-9.3777,0;3.7858,-.5036,0;1.0869,-11.7818,0;3.5334,-10.9916,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.3783,-13.505,0;.8515,-12.9027,0;1.5723,-14.7037,0;.8143,-14.5943,0;2.3001,-13.7804,0;3.3869,-7.6749,0;2.8483,.7865,0;
Duplicates	CHEMBL5186950_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186950_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186950_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186950_p7.sdf