CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187134_p7 (2529026)

Formula C₂₉H₂₂F₃N₆O₂

MW 543.53

InChIKey IMRBVWVCTYQNMD-XCHYHXTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

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 5.53

logP 5.7591

PSA 89.24

MR 141.668

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.94758

PM7_Total_Energy_ev -6952.40677

PM7_Electronic_Energy_ev -57475.29582

PM7_Dipole_Debye 39.66438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev -5.096

PM7_COSMO_Area_square_ang 549.35

PM7_COSMO_Volue_cubic_ang 610.57

PM7_Electron_Affinity_ev 5.096

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 5.535

PM7_Global_Hardness_ev 2.7675

PM7_Global_Softness_ev 0.36133694670280037

PM7_Chemical_Potential_ev -7.8635

PM7_Electronigativity_ev 7.8635

PM7_Back_Donation_Energy_ev -0.691875

PM7_Electrophilicity_ev 11.171568608852755

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

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3OC)C(=O)Nc4cc(cc(c4)n5cc(nc5)C6CC6)C(F)(F)F

Canonical_SMILES COc1ccc(cc1C#Cc1c[nH]c2n1nccc2)C(=O)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C1CC1

InChI 1/C29H21F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18H,4-5H2,1H3,(H,36,39)/p+1/fC29H22F3N6O2/h33,36H/q+1

InChI_3D 1S/C29H22F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18,33H,4-5H2,1H3,(H,36,39)

AuxInfo 1/1/N:28,22,21,25,26,1,3,2,4,23,5,7,6,8,9,10,11,27,12,14,15,17,13,16,19,18,20,24,29,38,39,40,30,31,32,35,33,34,36,37/E:(4,5)(30,31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;;s1s5;s2d9;s3d5;d6s7;s6d8;d7s8;s4d12;d10;;s20;d21;s22;s14;;s25;s19s25s26;;s15;s9d20;d11s19;d23;s10s11s16;s13s20s32;s17s24;d24;s18s28;s29;s29;s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s23;s25;s25;s26;s26;s27;s28;s28;s28;s35;s30;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2317,-6.0814,0;4.9066,-5.3364,0;2.9459,-4.9166,0;-.4151,-8.6291,0;1.2367,-8.0978,0;-.0492,-6.933,0;3.2858,-.5036,0;-2.4475,-8.1353,0;-2.1108,-6.5511,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2548,-5.8677,0;.5618,-8.8428,0;-.7241,-7.678,0;.9346,-7.1391,0;4.6045,-4.3777,0;-3.3149,-7.6376,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5834,-6.6089,0;-3.985,-9.0175,0;-4.9467,-8.7435,0;-4.2279,-8.0455,0;6.2534,-3.8475,0;.8666,-9.7952,0;2.6938,.311,0;-3.1067,-6.6581,0;.868,-1.5037,0;-1.7019,-7.4686,0;1.736,-1.0071,0;1.6059,-6.398,0;2.8896,-7.5608,0;5.2759,-3.6366,0;-.0858,-10.1,0;1.819,-9.4904,0;1.1714,-10.7477,0;4.3841,-6.5576,0;5.395,-5.4433,0;2.457,-4.8119,0;-.7508,-8.9997,0;1.7251,-8.2047,0;-.2037,-6.4575,0;3.7858,-.5036,0;-2.3955,-8.6326,0;-1.8613,-6.1178,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-4.0366,-9.5148,0;-3.4862,-8.9821,0;-5.3519,-8.4505,0;-5.1649,-9.1933,0;-4.5083,-7.6316,0;6.1479,-4.3362,0;6.3588,-3.3587,0;6.7421,-3.9529,0;1.4528,-5.922,0;2.8483,.7865,0;

Duplicates CHEMBL5187134_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187134_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187134_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187134_p7.sdf

Formula	C₂₉H₂₂F₃N₆O₂
MW	543.53
InChIKey	IMRBVWVCTYQNMD-XCHYHXTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
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	5.53
logP	5.7591
PSA	89.24
MR	141.668
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.94758
PM7_Total_Energy_ev	-6952.40677
PM7_Electronic_Energy_ev	-57475.29582
PM7_Dipole_Debye	39.66438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	-5.096
PM7_COSMO_Area_square_ang	549.35
PM7_COSMO_Volue_cubic_ang	610.57
PM7_Electron_Affinity_ev	5.096
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	5.535
PM7_Global_Hardness_ev	2.7675
PM7_Global_Softness_ev	0.36133694670280037
PM7_Chemical_Potential_ev	-7.8635
PM7_Electronigativity_ev	7.8635
PM7_Back_Donation_Energy_ev	-0.691875
PM7_Electrophilicity_ev	11.171568608852755
OPENEYE_Name	~{N}-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methoxy-benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3OC)C(=O)Nc4cc(cc(c4)n5cc(nc5)C6CC6)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1C#Cc1c[nH]c2n1nccc2)C(=O)Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C1CC1
InChI	1/C29H21F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18H,4-5H2,1H3,(H,36,39)/p+1/fC29H22F3N6O2/h33,36H/q+1
InChI_3D	1S/C29H22F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18,33H,4-5H2,1H3,(H,36,39)
AuxInfo	1/1/N:28,22,21,25,26,1,3,2,4,23,5,7,6,8,9,10,11,27,12,14,15,17,13,16,19,18,20,24,29,38,39,40,30,31,32,35,33,34,36,37/E:(4,5)(30,31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;;s1s5;s2d9;s3d5;d6s7;s6d8;d7s8;s4d12;d10;;s20;d21;s22;s14;;s25;s19s25s26;;s15;s9d20;d11s19;d23;s10s11s16;s13s20s32;s17s24;d24;s18s28;s29;s29;s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s23;s25;s25;s26;s26;s27;s28;s28;s28;s35;s30;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2317,-6.0814,0;4.9066,-5.3364,0;2.9459,-4.9166,0;-.4151,-8.6291,0;1.2367,-8.0978,0;-.0492,-6.933,0;3.2858,-.5036,0;-2.4475,-8.1353,0;-2.1108,-6.5511,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2548,-5.8677,0;.5618,-8.8428,0;-.7241,-7.678,0;.9346,-7.1391,0;4.6045,-4.3777,0;-3.3149,-7.6376,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5834,-6.6089,0;-3.985,-9.0175,0;-4.9467,-8.7435,0;-4.2279,-8.0455,0;6.2534,-3.8475,0;.8666,-9.7952,0;2.6938,.311,0;-3.1067,-6.6581,0;.868,-1.5037,0;-1.7019,-7.4686,0;1.736,-1.0071,0;1.6059,-6.398,0;2.8896,-7.5608,0;5.2759,-3.6366,0;-.0858,-10.1,0;1.819,-9.4904,0;1.1714,-10.7477,0;4.3841,-6.5576,0;5.395,-5.4433,0;2.457,-4.8119,0;-.7508,-8.9997,0;1.7251,-8.2047,0;-.2037,-6.4575,0;3.7858,-.5036,0;-2.3955,-8.6326,0;-1.8613,-6.1178,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-4.0366,-9.5148,0;-3.4862,-8.9821,0;-5.3519,-8.4505,0;-5.1649,-9.1933,0;-4.5083,-7.6316,0;6.1479,-4.3362,0;6.3588,-3.3587,0;6.7421,-3.9529,0;1.4528,-5.922,0;2.8483,.7865,0;
Duplicates	CHEMBL5187134_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187134_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187134_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187134_p7.sdf