CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198838_p7 (2541780)

Formula C₂₈H₂₆ClF₃N₆O

MW 555.01

InChIKey AADXSEVDTNPICQ-WBEDUCASNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.46

logP 4.9249

PSA 93.07

MR 148.978

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.68843

PM7_Total_Energy_ev -6849.50897

PM7_Electronic_Energy_ev -62973.79997

PM7_Dipole_Debye 27.10184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.77

PM7_LUMO_Energy_ev -6.915

PM7_COSMO_Area_square_ang 508.15

PM7_COSMO_Volue_cubic_ang 628.53

PM7_Electron_Affinity_ev 6.915

PM7_Ionization_Energy_ev 13.77

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -10.3425

PM7_Electronigativity_ev 10.3425

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 15.604275164113785

OPENEYE_Name [(3~{S})-1-[3-[2-[3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]ethynyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]-3-piperidyl]ammonium

SMILES C(#Cc1c[nH+]c2n1nc(cc2)N3CCCC(C3)[NH3+])c4cccc(c4C)C(=O)Nc5cc(cc(c5)Cl)C(F)(F)F

Canonical_SMILES [NH3+][C@H]1CCCN(C1)c1ccc2n(n1)c(C#Cc1cccc(c1C)C(=O)Nc1cc(Cl)cc(c1)C(F)(F)F)c[nH]2

InChI 1/C28H24ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21H,3,5,11,16,33H2,1H3,(H,35,39)/p+2/fC28H26ClF3N6O/h33-35H/q+2

InChI_3D 1S/C28H25ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21,34H,3,5,11,16,33H2,1H3,(H,35,39)/p+1/t21-/m0/s1

AuxInfo 1/1/N:27,3,22,4,23,5,1,2,18,19,24,7,6,8,9,25,14,10,13,16,26,15,11,12,17,20,21,28,39,36,37,38,33,29,34,30,32,31,35/E:(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;s1s4;s2d9;d5;d6s7;d10s12;s6d8;d7s8;;s17;d18;s19;s12;;s22;s22;;s23s25;s14;s13;s9d17;d20;s11s17s30;s20s24s25;s26;s15s21;d21;s28;s28;s28;s16;s3;s4;s5;s6;s7;s8;s9;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s33;s33;s34;s29;s33;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;3.4865,-6.581,0;3.1776,-5.6299,0;4.4635,-6.7947,0;7.7002,-8.3825,0;9.3543,-7.8585,0;8.0736,-6.688,0;3.2858,-.5036,0;3.8524,-4.8849,0;2.6938,-1.3184,0;5.1383,-6.0497,0;8.6762,-8.6005,0;4.8362,-5.091,0;7.3954,-7.4301,0;9.0564,-6.8985,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;6.1152,-6.2634,0;-2.6093,-1.5146,0;-2.605,-2.5147,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7397,-3.016,0;5.5076,-4.3499,0;8.9768,-9.5543,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-.6142,-4.3561,0;6.4186,-7.2163,0;6.7887,-5.5243,0;8.023,-9.8548,0;9.9305,-9.2537,0;9.2773,-10.508,0;9.731,-6.1603,0;3.1508,-6.9516,0;2.6887,-5.5252,0;4.6159,-7.2709,0;7.3629,-8.7516,0;9.8423,-7.9675,0;7.9212,-6.2118,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-2.7758,-2.9846,0;-3.0976,-2.429,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-2.0613,-3.3988,0;5.137,-4.0142,0;5.8781,-4.6856,0;5.8433,-3.9793,0;-.9971,-4.6776,0;-.2926,-4.7389,0;6.0818,-7.5859,0;2.8483,.7865,0;-.2313,-4.0345,0;

Duplicates CHEMBL5198838_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p7.sdf

Formula	C₂₈H₂₆ClF₃N₆O
MW	555.01
InChIKey	AADXSEVDTNPICQ-WBEDUCASNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.46
logP	4.9249
PSA	93.07
MR	148.978
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.68843
PM7_Total_Energy_ev	-6849.50897
PM7_Electronic_Energy_ev	-62973.79997
PM7_Dipole_Debye	27.10184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.77
PM7_LUMO_Energy_ev	-6.915
PM7_COSMO_Area_square_ang	508.15
PM7_COSMO_Volue_cubic_ang	628.53
PM7_Electron_Affinity_ev	6.915
PM7_Ionization_Energy_ev	13.77
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-10.3425
PM7_Electronigativity_ev	10.3425
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	15.604275164113785
OPENEYE_Name	[(3~{S})-1-[3-[2-[3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]ethynyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]-3-piperidyl]ammonium
SMILES	C(#Cc1c[nH+]c2n1nc(cc2)N3CCCC(C3)[NH3+])c4cccc(c4C)C(=O)Nc5cc(cc(c5)Cl)C(F)(F)F
Canonical_SMILES	[NH3+][C@H]1CCCN(C1)c1ccc2n(n1)c(C#Cc1cccc(c1C)C(=O)Nc1cc(Cl)cc(c1)C(F)(F)F)c[nH]2
InChI	1/C28H24ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21H,3,5,11,16,33H2,1H3,(H,35,39)/p+2/fC28H26ClF3N6O/h33-35H/q+2
InChI_3D	1S/C28H25ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21,34H,3,5,11,16,33H2,1H3,(H,35,39)/p+1/t21-/m0/s1
AuxInfo	1/1/N:27,3,22,4,23,5,1,2,18,19,24,7,6,8,9,25,14,10,13,16,26,15,11,12,17,20,21,28,39,36,37,38,33,29,34,30,32,31,35/E:(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;s1s4;s2d9;d5;d6s7;d10s12;s6d8;d7s8;;s17;d18;s19;s12;;s22;s22;;s23s25;s14;s13;s9d17;d20;s11s17s30;s20s24s25;s26;s15s21;d21;s28;s28;s28;s16;s3;s4;s5;s6;s7;s8;s9;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s33;s33;s34;s29;s33;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;3.4865,-6.581,0;3.1776,-5.6299,0;4.4635,-6.7947,0;7.7002,-8.3825,0;9.3543,-7.8585,0;8.0736,-6.688,0;3.2858,-.5036,0;3.8524,-4.8849,0;2.6938,-1.3184,0;5.1383,-6.0497,0;8.6762,-8.6005,0;4.8362,-5.091,0;7.3954,-7.4301,0;9.0564,-6.8985,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;6.1152,-6.2634,0;-2.6093,-1.5146,0;-2.605,-2.5147,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7397,-3.016,0;5.5076,-4.3499,0;8.9768,-9.5543,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-.6142,-4.3561,0;6.4186,-7.2163,0;6.7887,-5.5243,0;8.023,-9.8548,0;9.9305,-9.2537,0;9.2773,-10.508,0;9.731,-6.1603,0;3.1508,-6.9516,0;2.6887,-5.5252,0;4.6159,-7.2709,0;7.3629,-8.7516,0;9.8423,-7.9675,0;7.9212,-6.2118,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-2.7758,-2.9846,0;-3.0976,-2.429,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-2.0613,-3.3988,0;5.137,-4.0142,0;5.8781,-4.6856,0;5.8433,-3.9793,0;-.9971,-4.6776,0;-.2926,-4.7389,0;6.0818,-7.5859,0;2.8483,.7865,0;-.2313,-4.0345,0;
Duplicates	CHEMBL5198838_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p7.sdf