CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194163_p7 (2536743)

Formula C₂₈H₂₁F₃N₅O

MW 500.51

InChIKey XNKLGYLNFISRHP-AJFUDWFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.56

logP 6.0949

PSA 67.12

MR 134.847

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.17209

PM7_Total_Energy_ev -6336.2244

PM7_Electronic_Energy_ev -50384.71595

PM7_Dipole_Debye 39.05025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -5.191

PM7_COSMO_Area_square_ang 512.99

PM7_COSMO_Volue_cubic_ang 566.38

PM7_Electron_Affinity_ev 5.191

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 4.919

PM7_Global_Hardness_ev 2.4595

PM7_Global_Softness_ev 0.4065867046147591

PM7_Chemical_Potential_ev -7.6505

PM7_Electronigativity_ev 7.6505

PM7_Back_Donation_Energy_ev -0.614875

PM7_Electrophilicity_ev 11.898790455377108

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

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(cc(c4)n5ccc(c5)C)C(F)(F)F

Canonical_SMILES Cc1ccn(c1)c1cc(NC(=O)c2ccc(c(c2)C#Cc2c[nH]c3n2nccc3)C)cc(c1)C(F)(F)F

InChI 1/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)/p+1/fC28H21F3N5O/h32,34H/q+1

InChI_3D 1S/C28H21F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17,32H,1-2H3,(H,34,37)

AuxInfo 1/1/N:27,26,23,22,4,3,1,2,5,24,11,6,8,7,9,10,12,17,16,13,15,18,20,14,19,21,25,28,35,36,37,29,30,33,31,32,34/E:(29,30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;d5;;s1s6;s2d10;s3d6;s4d13;s5d12;d7s8;s7d9;d8s9;;s21;d22;s23;s15;s16;s17;s18;s10d21;d24;s11s12s19;s14s21s30;s20s25;d25;s28;s28;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s26;s26;s26;s27;s27;s27;s33;s29;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2317,-6.0814,0;4.9066,-5.3364,0;-3.3149,-7.6377,0;2.9459,-4.9166,0;-.4151,-8.6291,0;1.2367,-8.0978,0;-.0492,-6.933,0;3.2858,-.5036,0;-2.4476,-8.1354,0;-2.1108,-6.551,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2548,-5.8677,0;4.6045,-4.3777,0;-3.1067,-6.6581,0;.5618,-8.8428,0;-.7241,-7.678,0;.9346,-7.1391,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5834,-6.6089,0;5.2759,-3.6366,0;-3.7767,-5.9157,0;.8666,-9.7952,0;2.6938,.311,0;.868,-1.5037,0;-1.7019,-7.4686,0;1.736,-1.0071,0;1.6059,-6.398,0;2.8896,-7.5608,0;-.0858,-10.1,0;1.819,-9.4904,0;1.1714,-10.7477,0;4.3841,-6.5576,0;5.395,-5.4433,0;-3.7714,-7.8416,0;2.457,-4.8119,0;-.7508,-8.9997,0;1.7251,-8.2047,0;-.2037,-6.4575,0;3.7858,-.5036,0;-2.3956,-8.6327,0;-1.8614,-6.1176,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;5.6464,-3.9723,0;4.9053,-3.3009,0;5.6115,-3.266,0;-3.4055,-5.5807,0;-4.1479,-6.2507,0;-4.1117,-5.5445,0;1.4528,-5.922,0;2.8483,.7865,0;

Duplicates CHEMBL5194163_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p7.sdf

Formula	C₂₈H₂₁F₃N₅O
MW	500.51
InChIKey	XNKLGYLNFISRHP-AJFUDWFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.56
logP	6.0949
PSA	67.12
MR	134.847
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.17209
PM7_Total_Energy_ev	-6336.2244
PM7_Electronic_Energy_ev	-50384.71595
PM7_Dipole_Debye	39.05025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-5.191
PM7_COSMO_Area_square_ang	512.99
PM7_COSMO_Volue_cubic_ang	566.38
PM7_Electron_Affinity_ev	5.191
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	4.919
PM7_Global_Hardness_ev	2.4595
PM7_Global_Softness_ev	0.4065867046147591
PM7_Chemical_Potential_ev	-7.6505
PM7_Electronigativity_ev	7.6505
PM7_Back_Donation_Energy_ev	-0.614875
PM7_Electrophilicity_ev	11.898790455377108
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methyl-~{N}-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(cc(c4)n5ccc(c5)C)C(F)(F)F
Canonical_SMILES	Cc1ccn(c1)c1cc(NC(=O)c2ccc(c(c2)C#Cc2c[nH]c3n2nccc3)C)cc(c1)C(F)(F)F
InChI	1/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)/p+1/fC28H21F3N5O/h32,34H/q+1
InChI_3D	1S/C28H21F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17,32H,1-2H3,(H,34,37)
AuxInfo	1/1/N:27,26,23,22,4,3,1,2,5,24,11,6,8,7,9,10,12,17,16,13,15,18,20,14,19,21,25,28,35,36,37,29,30,33,31,32,34/E:(29,30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;d5;;s1s6;s2d10;s3d6;s4d13;s5d12;d7s8;s7d9;d8s9;;s21;d22;s23;s15;s16;s17;s18;s10d21;d24;s11s12s19;s14s21s30;s20s25;d25;s28;s28;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s26;s26;s26;s27;s27;s27;s33;s29;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2317,-6.0814,0;4.9066,-5.3364,0;-3.3149,-7.6377,0;2.9459,-4.9166,0;-.4151,-8.6291,0;1.2367,-8.0978,0;-.0492,-6.933,0;3.2858,-.5036,0;-2.4476,-8.1354,0;-2.1108,-6.551,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2548,-5.8677,0;4.6045,-4.3777,0;-3.1067,-6.6581,0;.5618,-8.8428,0;-.7241,-7.678,0;.9346,-7.1391,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5834,-6.6089,0;5.2759,-3.6366,0;-3.7767,-5.9157,0;.8666,-9.7952,0;2.6938,.311,0;.868,-1.5037,0;-1.7019,-7.4686,0;1.736,-1.0071,0;1.6059,-6.398,0;2.8896,-7.5608,0;-.0858,-10.1,0;1.819,-9.4904,0;1.1714,-10.7477,0;4.3841,-6.5576,0;5.395,-5.4433,0;-3.7714,-7.8416,0;2.457,-4.8119,0;-.7508,-8.9997,0;1.7251,-8.2047,0;-.2037,-6.4575,0;3.7858,-.5036,0;-2.3956,-8.6327,0;-1.8614,-6.1176,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;5.6464,-3.9723,0;4.9053,-3.3009,0;5.6115,-3.266,0;-3.4055,-5.5807,0;-4.1479,-6.2507,0;-4.1117,-5.5445,0;1.4528,-5.922,0;2.8483,.7865,0;
Duplicates	CHEMBL5194163_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p7.sdf