CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196705_p7 (2539519)

Formula C₂₇H₂₀F₃N₆O₂

MW 517.49

InChIKey MLLSHHVBRKJTLC-KUZRZMDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 5.1901

PSA 89.24

MR 134.168

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.27644

PM7_Total_Energy_ev -6680.82678

PM7_Electronic_Energy_ev -53392.44933

PM7_Dipole_Debye 38.66075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.513

PM7_LUMO_Energy_ev -5.096

PM7_COSMO_Area_square_ang 519.89

PM7_COSMO_Volue_cubic_ang 574.98

PM7_Electron_Affinity_ev 5.096

PM7_Ionization_Energy_ev 10.513

PM7_Energy_Gap_ev 5.417

PM7_Global_Hardness_ev 2.7085

PM7_Global_Softness_ev 0.3692080487354624

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -0.677125

PM7_Electrophilicity_ev 11.244271783274876

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

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3OC)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F

Canonical_SMILES COc1ccc(cc1C#Cc1c[nH]c2n1nccc2)C(=O)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C

InChI 1/C27H19F3N6O2/c1-17-15-35(16-32-17)23-12-20(27(28,29)30)11-21(13-23)34-26(37)19-6-8-24(38-2)18(10-19)5-7-22-14-31-25-4-3-9-33-36(22)25/h3-4,6,8-16H,1-2H3,(H,34,37)/p+1/fC27H20F3N6O2/h31,34H/q+1

InChI_3D 1S/C27H20F3N6O2/c1-17-15-35(16-32-17)23-12-20(27(28,29)30)11-21(13-23)34-26(37)19-6-8-24(38-2)18(10-19)5-7-22-14-31-25-4-3-9-33-36(22)25/h3-4,6,8-16,31H,1-2H3,(H,34,37)

AuxInfo 1/1/N:25,26,22,21,1,3,2,4,23,5,7,6,8,9,10,11,19,12,14,15,17,13,16,18,20,24,27,36,37,38,28,29,30,33,31,32,34,35/E:(28,29,30)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;;s1s5;s2d9;s3d5;d6s7;s6d8;d7s8;s4d12;d10;;s20;d21;s22;s14;s19;;s15;s9d20;d11s19;d23;s10s11s16;s13s20s30;s17s24;d24;s18s26;s27;s27;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s23;s25;s25;s25;s26;s26;s26;s33;s28;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2487,-6.0759,0;3.2649,-5.8697,0;4.6045,-4.3778,0;9.5057,-5.4062,0;7.857,-5.9471,0;8.2128,-4.249,0;3.2858,-.5036,0;10.8599,-3.8122,0;9.6563,-2.7284,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;8.8409,-6.1532,0;9.1967,-4.4551,0;7.538,-4.9939,0;2.9459,-4.9166,0;11.2691,-2.8997,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.8923,-5.5339,0;12.2475,-2.6932,0;1.6554,-3.7613,0;9.154,-7.1029,0;2.6938,.311,0;10.525,-2.2296,0;.868,-1.5037,0;9.8647,-3.711,0;1.736,-1.0071,0;6.5593,-4.7888,0;6.2041,-6.4841,0;1.9672,-4.7115,0;10.1037,-6.7898,0;8.2043,-7.4161,0;9.4672,-8.0526,0;4.4053,-6.5507,0;2.9325,-6.2433,0;4.9386,-4.0057,0;9.9951,-5.5087,0;7.5247,-6.3206,0;8.0584,-3.7734,0;3.7858,-.5036,0;11.11,-4.2451,0;9.1999,-2.5244,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;12.1443,-2.204,0;12.3508,-3.1824,0;12.7368,-2.5899,0;2.1305,-3.6054,0;1.1803,-3.9172,0;1.4995,-3.2863,0;6.4034,-4.3137,0;2.8483,.7865,0;

Duplicates CHEMBL5196705_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196705_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196705_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196705_p7.sdf

Formula	C₂₇H₂₀F₃N₆O₂
MW	517.49
InChIKey	MLLSHHVBRKJTLC-KUZRZMDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	5.1901
PSA	89.24
MR	134.168
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.27644
PM7_Total_Energy_ev	-6680.82678
PM7_Electronic_Energy_ev	-53392.44933
PM7_Dipole_Debye	38.66075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.513
PM7_LUMO_Energy_ev	-5.096
PM7_COSMO_Area_square_ang	519.89
PM7_COSMO_Volue_cubic_ang	574.98
PM7_Electron_Affinity_ev	5.096
PM7_Ionization_Energy_ev	10.513
PM7_Energy_Gap_ev	5.417
PM7_Global_Hardness_ev	2.7085
PM7_Global_Softness_ev	0.3692080487354624
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-0.677125
PM7_Electrophilicity_ev	11.244271783274876
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methoxy-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3OC)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1C#Cc1c[nH]c2n1nccc2)C(=O)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
InChI	1/C27H19F3N6O2/c1-17-15-35(16-32-17)23-12-20(27(28,29)30)11-21(13-23)34-26(37)19-6-8-24(38-2)18(10-19)5-7-22-14-31-25-4-3-9-33-36(22)25/h3-4,6,8-16H,1-2H3,(H,34,37)/p+1/fC27H20F3N6O2/h31,34H/q+1
InChI_3D	1S/C27H20F3N6O2/c1-17-15-35(16-32-17)23-12-20(27(28,29)30)11-21(13-23)34-26(37)19-6-8-24(38-2)18(10-19)5-7-22-14-31-25-4-3-9-33-36(22)25/h3-4,6,8-16,31H,1-2H3,(H,34,37)
AuxInfo	1/1/N:25,26,22,21,1,3,2,4,23,5,7,6,8,9,10,11,19,12,14,15,17,13,16,18,20,24,27,36,37,38,28,29,30,33,31,32,34,35/E:(28,29,30)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;;s1s5;s2d9;s3d5;d6s7;s6d8;d7s8;s4d12;d10;;s20;d21;s22;s14;s19;;s15;s9d20;d11s19;d23;s10s11s16;s13s20s30;s17s24;d24;s18s26;s27;s27;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s23;s25;s25;s25;s26;s26;s26;s33;s28;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2487,-6.0759,0;3.2649,-5.8697,0;4.6045,-4.3778,0;9.5057,-5.4062,0;7.857,-5.9471,0;8.2128,-4.249,0;3.2858,-.5036,0;10.8599,-3.8122,0;9.6563,-2.7284,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;8.8409,-6.1532,0;9.1967,-4.4551,0;7.538,-4.9939,0;2.9459,-4.9166,0;11.2691,-2.8997,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.8923,-5.5339,0;12.2475,-2.6932,0;1.6554,-3.7613,0;9.154,-7.1029,0;2.6938,.311,0;10.525,-2.2296,0;.868,-1.5037,0;9.8647,-3.711,0;1.736,-1.0071,0;6.5593,-4.7888,0;6.2041,-6.4841,0;1.9672,-4.7115,0;10.1037,-6.7898,0;8.2043,-7.4161,0;9.4672,-8.0526,0;4.4053,-6.5507,0;2.9325,-6.2433,0;4.9386,-4.0057,0;9.9951,-5.5087,0;7.5247,-6.3206,0;8.0584,-3.7734,0;3.7858,-.5036,0;11.11,-4.2451,0;9.1999,-2.5244,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;12.1443,-2.204,0;12.3508,-3.1824,0;12.7368,-2.5899,0;2.1305,-3.6054,0;1.1803,-3.9172,0;1.4995,-3.2863,0;6.4034,-4.3137,0;2.8483,.7865,0;
Duplicates	CHEMBL5196705_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196705_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196705_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196705_p7.sdf