CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197932_p7 (2540838)

Formula C₂₈H₂₈F₃N₇O

MW 535.58

InChIKey SAIVJNWMBNKZHE-CBAHGPDGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 4.2282

PSA 82.76

MR 149.821

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 337.79601

PM7_Total_Energy_ev -6795.34887

PM7_Electronic_Energy_ev -57837.62067

PM7_Dipole_Debye 17.62601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.404

PM7_LUMO_Energy_ev -6.323

PM7_COSMO_Area_square_ang 532.42

PM7_COSMO_Volue_cubic_ang 620.8

PM7_Electron_Affinity_ev 6.323

PM7_Ionization_Energy_ev 13.404

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -9.8635

PM7_Electronigativity_ev 9.8635

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 13.739391646660076

OPENEYE_Name 5-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-6-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cc(cnc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cnc(c(c1)C#Cc1c[nH]c2n1nccc2)C

InChI 1/C28H26F3N7O/c1-19-20(6-8-24-17-33-26-4-3-9-34-38(24)26)14-22(16-32-19)27(39)35-23-7-5-21(25(15-23)28(29,30)31)18-37-12-10-36(2)11-13-37/h3-5,7,9,14-17H,10-13,18H2,1-2H3,(H,35,39)/p+2/fC28H28F3N7O/h33,35,37H/q+2

InChI_3D 1S/C28H27F3N7O/c1-19-20(6-8-24-17-33-26-4-3-9-34-38(24)26)14-22(16-32-19)27(39)35-23-7-5-21(25(15-23)28(29,30)31)18-37-12-10-36(2)11-13-37/h3-5,7,9,14-17,33H,10-13,18H2,1-2H3,(H,35,39)/p+1

AuxInfo 1/1/N:25,26,18,17,3,1,4,2,19,21,22,23,24,5,6,8,7,27,15,9,12,11,14,10,13,16,20,28,37,38,39,29,30,31,35,33,34,32,36/E:(10,11)(12,13)(29,30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1d5;s2d7;s5d8;s3;s6d12;s4d6;s9;;s16;d17;s18;s11;;;s21;s22;s15;;s12;s13;s8d15;s7d16;d19;s10s16s31;s21s22s26;s23s24s27;s14s20;d20;s28;s28;s28;s3;s4;s5;s6;s7;s8;s17;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;s30;s34;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;8.8396,-6.1524,0;7.8557,-5.9462,0;4.5986,-4.381,0;7.4999,-7.6444,0;3.2858,-.5036,0;4.2401,-6.0787,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9117,-5.3307,0;9.1486,-7.1035,0;8.4837,-7.8505,0;7.1809,-6.6912,0;2.9491,-4.9196,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.8904,-5.5359,0;13.4954,-6.341,0;14.3171,-7.8689,0;12.6102,-6.8171,0;13.432,-8.345,0;1.9713,-4.7101,0;15.2252,-6.3956,0;10.8613,-7.4625,0;8.7968,-8.8003,0;3.2555,-5.8769,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;14.3445,-6.8692,0;12.5741,-7.8214,0;6.2022,-6.486,0;6.5574,-4.7908,0;7.8471,-9.1134,0;9.7465,-8.4871,0;9.1099,-9.75,0;9.1736,-5.7804,0;7.7013,-5.4707,0;4.9326,-4.009,0;7.1675,-8.0179,0;3.7858,-.5036,0;4.3967,-6.5535,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;13.8289,-5.9685,0;13.186,-5.9482,0;14.4744,-8.3435,0;14.8118,-7.796,0;12.4543,-6.3421,0;12.1151,-6.8872,0;13.1006,-8.7194,0;13.7424,-8.7369,0;2.076,-4.2212,0;1.8666,-5.1991,0;1.4824,-4.6054,0;15.462,-6.8359,0;14.9884,-5.9552,0;15.6655,-6.1587,0;10.7588,-7.9519,0;10.9639,-6.9731,0;5.8687,-6.8586,0;2.8483,.7865,0;12.3899,-8.2863,0;

Duplicates CHEMBL5197932_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197932_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197932_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197932_p7.sdf

Formula	C₂₈H₂₈F₃N₇O
MW	535.58
InChIKey	SAIVJNWMBNKZHE-CBAHGPDGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	4.2282
PSA	82.76
MR	149.821
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	337.79601
PM7_Total_Energy_ev	-6795.34887
PM7_Electronic_Energy_ev	-57837.62067
PM7_Dipole_Debye	17.62601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.404
PM7_LUMO_Energy_ev	-6.323
PM7_COSMO_Area_square_ang	532.42
PM7_COSMO_Volue_cubic_ang	620.8
PM7_Electron_Affinity_ev	6.323
PM7_Ionization_Energy_ev	13.404
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-9.8635
PM7_Electronigativity_ev	9.8635
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	13.739391646660076
OPENEYE_Name	5-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-6-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cc(cnc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cnc(c(c1)C#Cc1c[nH]c2n1nccc2)C
InChI	1/C28H26F3N7O/c1-19-20(6-8-24-17-33-26-4-3-9-34-38(24)26)14-22(16-32-19)27(39)35-23-7-5-21(25(15-23)28(29,30)31)18-37-12-10-36(2)11-13-37/h3-5,7,9,14-17H,10-13,18H2,1-2H3,(H,35,39)/p+2/fC28H28F3N7O/h33,35,37H/q+2
InChI_3D	1S/C28H27F3N7O/c1-19-20(6-8-24-17-33-26-4-3-9-34-38(24)26)14-22(16-32-19)27(39)35-23-7-5-21(25(15-23)28(29,30)31)18-37-12-10-36(2)11-13-37/h3-5,7,9,14-17,33H,10-13,18H2,1-2H3,(H,35,39)/p+1
AuxInfo	1/1/N:25,26,18,17,3,1,4,2,19,21,22,23,24,5,6,8,7,27,15,9,12,11,14,10,13,16,20,28,37,38,39,29,30,31,35,33,34,32,36/E:(10,11)(12,13)(29,30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1d5;s2d7;s5d8;s3;s6d12;s4d6;s9;;s16;d17;s18;s11;;;s21;s22;s15;;s12;s13;s8d15;s7d16;d19;s10s16s31;s21s22s26;s23s24s27;s14s20;d20;s28;s28;s28;s3;s4;s5;s6;s7;s8;s17;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;s30;s34;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;8.8396,-6.1524,0;7.8557,-5.9462,0;4.5986,-4.381,0;7.4999,-7.6444,0;3.2858,-.5036,0;4.2401,-6.0787,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9117,-5.3307,0;9.1486,-7.1035,0;8.4837,-7.8505,0;7.1809,-6.6912,0;2.9491,-4.9196,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.8904,-5.5359,0;13.4954,-6.341,0;14.3171,-7.8689,0;12.6102,-6.8171,0;13.432,-8.345,0;1.9713,-4.7101,0;15.2252,-6.3956,0;10.8613,-7.4625,0;8.7968,-8.8003,0;3.2555,-5.8769,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;14.3445,-6.8692,0;12.5741,-7.8214,0;6.2022,-6.486,0;6.5574,-4.7908,0;7.8471,-9.1134,0;9.7465,-8.4871,0;9.1099,-9.75,0;9.1736,-5.7804,0;7.7013,-5.4707,0;4.9326,-4.009,0;7.1675,-8.0179,0;3.7858,-.5036,0;4.3967,-6.5535,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;13.8289,-5.9685,0;13.186,-5.9482,0;14.4744,-8.3435,0;14.8118,-7.796,0;12.4543,-6.3421,0;12.1151,-6.8872,0;13.1006,-8.7194,0;13.7424,-8.7369,0;2.076,-4.2212,0;1.8666,-5.1991,0;1.4824,-4.6054,0;15.462,-6.8359,0;14.9884,-5.9552,0;15.6655,-6.1587,0;10.7588,-7.9519,0;10.9639,-6.9731,0;5.8687,-6.8586,0;2.8483,.7865,0;12.3899,-8.2863,0;
Duplicates	CHEMBL5197932_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197932_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197932_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197932_p7.sdf