CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193775_p0 (2536317)

Formula C₂₅H₁₅F₃N₆O

MW 472.43

InChIKey ZWIFYYZTBNJIMG-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.6589

PSA 77.11

MR 121.747

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.61244

PM7_Total_Energy_ev -6078.91636

PM7_Electronic_Energy_ev -45102.69644

PM7_Dipole_Debye 10.71843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 471.62

PM7_COSMO_Volue_cubic_ang 517.05

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.5230178549171134

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

SMILES C(#Cc1cnc2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5ccnc5)C(F)(F)F

Canonical_SMILES O=C(c1cccc(c1)C#Cc1cnc2n1nccc2)Nc1cc(cc(c1)C(F)(F)F)n1ccnc1

InChI 1/C25H15F3N6O/c26-25(27,28)19-12-20(14-22(13-19)33-10-9-29-16-33)32-24(35)18-4-1-3-17(11-18)6-7-21-15-30-23-5-2-8-31-34(21)23/h1-5,8-16H,(H,32,35)/f/h32H

InChI_3D 1S/C25H15F3N6O/c26-25(27,28)19-12-20(14-22(13-19)33-10-9-29-16-33)32-24(35)18-4-1-3-17(11-18)6-7-21-15-30-23-5-2-8-31-34(21)23/h1-5,8-16H,(H,32,35)

AuxInfo 1/1/N:3,22,4,5,21,1,2,23,10,12,6,8,7,9,11,13,14,16,17,19,15,18,20,24,25,33,34,35,26,27,28,31,29,30,32/E:(26,27,28)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;;d10;;s1s4d6;s2d11;d5s6;d7s8;s7d9;d8s9;;s20;d21;s22;s16;s17;s10d13;s11d20;d23;s12s13s18;s15s20s28;s19s24;d24;s25;s25;s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s31;/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;2.1713,-12.5939,0;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;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5874,-6.621,0;-.4054,-8.6567,0;3.1242,-12.2859,0;2.6938,.311,0;.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;2.0154,-13.069,0;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;3.3869,-7.6749,0;

Duplicates CHEMBL5193775_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p0.sdf

Formula	C₂₅H₁₅F₃N₆O
MW	472.43
InChIKey	ZWIFYYZTBNJIMG-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.6589
PSA	77.11
MR	121.747
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.61244
PM7_Total_Energy_ev	-6078.91636
PM7_Electronic_Energy_ev	-45102.69644
PM7_Dipole_Debye	10.71843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	471.62
PM7_COSMO_Volue_cubic_ang	517.05
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.5230178549171134
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-~{N}-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1cnc2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5ccnc5)C(F)(F)F
Canonical_SMILES	O=C(c1cccc(c1)C#Cc1cnc2n1nccc2)Nc1cc(cc(c1)C(F)(F)F)n1ccnc1
InChI	1/C25H15F3N6O/c26-25(27,28)19-12-20(14-22(13-19)33-10-9-29-16-33)32-24(35)18-4-1-3-17(11-18)6-7-21-15-30-23-5-2-8-31-34(21)23/h1-5,8-16H,(H,32,35)/f/h32H
InChI_3D	1S/C25H15F3N6O/c26-25(27,28)19-12-20(14-22(13-19)33-10-9-29-16-33)32-24(35)18-4-1-3-17(11-18)6-7-21-15-30-23-5-2-8-31-34(21)23/h1-5,8-16H,(H,32,35)
AuxInfo	1/1/N:3,22,4,5,21,1,2,23,10,12,6,8,7,9,11,13,14,16,17,19,15,18,20,24,25,33,34,35,26,27,28,31,29,30,32/E:(26,27,28)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;;d10;;s1s4d6;s2d11;d5s6;d7s8;s7d9;d8s9;;s20;d21;s22;s16;s17;s10d13;s11d20;d23;s12s13s18;s15s20s28;s19s24;d24;s25;s25;s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s31;/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;2.1713,-12.5939,0;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;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5874,-6.621,0;-.4054,-8.6567,0;3.1242,-12.2859,0;2.6938,.311,0;.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;2.0154,-13.069,0;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;3.3869,-7.6749,0;
Duplicates	CHEMBL5193775_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p0.sdf