CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193775_p7 (2536318)

Formula C₂₅H₁₆F₃N₆O

MW 473.44

InChIKey ZWIFYYZTBNJIMG-MHSQGGAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 55

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 5.03

logP 4.8731

PSA 80.01

MR 122.71

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.34005

PM7_Total_Energy_ev -6085.66041

PM7_Electronic_Energy_ev -45444.40323

PM7_Dipole_Debye 41.44949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.851

PM7_LUMO_Energy_ev -5.265

PM7_COSMO_Area_square_ang 473.4

PM7_COSMO_Volue_cubic_ang 519.05

PM7_Electron_Affinity_ev 5.265

PM7_Ionization_Energy_ev 10.851

PM7_Energy_Gap_ev 5.586

PM7_Global_Hardness_ev 2.793

PM7_Global_Softness_ev 0.35803795202291444

PM7_Chemical_Potential_ev -8.058

PM7_Electronigativity_ev 8.058

PM7_Back_Donation_Energy_ev -0.69825

PM7_Electrophilicity_ev 11.623946294307197

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

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5ccnc5)C(F)(F)F

Canonical_SMILES O=C(c1cccc(c1)C#Cc1c[nH]c2n1nccc2)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)/p+1/fC25H16F3N6O/h30,32H/q+1

InChI_3D 1S/C25H16F3N6O/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/h1-5,8-16,30H,(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:51nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOFFFHHHHHHHHHHHHHHHH/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;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;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;2.8483,.7865,0;

Duplicates CHEMBL5193775_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p7.sdf

Formula	C₂₅H₁₆F₃N₆O
MW	473.44
InChIKey	ZWIFYYZTBNJIMG-MHSQGGAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	55
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	5.03
logP	4.8731
PSA	80.01
MR	122.71
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.34005
PM7_Total_Energy_ev	-6085.66041
PM7_Electronic_Energy_ev	-45444.40323
PM7_Dipole_Debye	41.44949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.851
PM7_LUMO_Energy_ev	-5.265
PM7_COSMO_Area_square_ang	473.4
PM7_COSMO_Volue_cubic_ang	519.05
PM7_Electron_Affinity_ev	5.265
PM7_Ionization_Energy_ev	10.851
PM7_Energy_Gap_ev	5.586
PM7_Global_Hardness_ev	2.793
PM7_Global_Softness_ev	0.35803795202291444
PM7_Chemical_Potential_ev	-8.058
PM7_Electronigativity_ev	8.058
PM7_Back_Donation_Energy_ev	-0.69825
PM7_Electrophilicity_ev	11.623946294307197
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-~{N}-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cccc(c3)C(=O)Nc4cc(cc(c4)n5ccnc5)C(F)(F)F
Canonical_SMILES	O=C(c1cccc(c1)C#Cc1c[nH]c2n1nccc2)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)/p+1/fC25H16F3N6O/h30,32H/q+1
InChI_3D	1S/C25H16F3N6O/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/h1-5,8-16,30H,(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:51nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOFFFHHHHHHHHHHHHHHHH/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;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;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;2.8483,.7865,0;
Duplicates	CHEMBL5193775_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193775_p7.sdf