CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195864_p7 (2538605)

Formula C₂₃H₁₅BrF₃N₄O

MW 500.3

InChIKey DWWZTJSLKUQJHC-ZHXRJNMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.49

logP 5.7583

PSA 62.19

MR 118.254

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.65265

PM7_Total_Energy_ev -5677.7076

PM7_Electronic_Energy_ev -41001.54224

PM7_Dipole_Debye 37.36564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.033

PM7_LUMO_Energy_ev -5.159

PM7_COSMO_Area_square_ang 456.31

PM7_COSMO_Volue_cubic_ang 500.09

PM7_Electron_Affinity_ev 5.159

PM7_Ionization_Energy_ev 11.033

PM7_Energy_Gap_ev 5.874

PM7_Global_Hardness_ev 2.937

PM7_Global_Softness_ev 0.34048348655090227

PM7_Chemical_Potential_ev -8.096

PM7_Electronigativity_ev 8.096

PM7_Back_Donation_Energy_ev -0.73425

PM7_Electrophilicity_ev 11.158531835205993

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

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

Canonical_SMILES Brc1cc(NC(=O)c2ccc(c(c2)C#Cc2c[nH]c3n2nccc3)C)cc(c1)C(F)(F)F

InChI 1/C23H14BrF3N4O/c1-14-4-5-16(22(32)30-19-11-17(23(25,26)27)10-18(24)12-19)9-15(14)6-7-20-13-28-21-3-2-8-29-31(20)21/h2-5,8-13H,1H3,(H,30,32)/p+1/fC23H15BrF3N4O/h28,30H/q+1

InChI_3D 1S/C23H15BrF3N4O/c1-14-4-5-16(22(32)30-19-11-17(23(25,26)27)10-18(24)12-19)9-15(14)6-7-20-13-28-21-3-2-8-29-31(20)21/h2-5,8-13,28H,1H3,(H,30,32)

AuxInfo 1/1/N:22,19,18,4,3,1,2,20,5,7,6,8,9,13,10,12,14,16,15,11,17,21,23,32,29,30,31,24,25,27,26,28/E:(25,26,27)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOFFFBrHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;s1s5;s2d9;s3d5;s4d10;d6s7;s6d8;d7s8;;s17;d18;s19;s12;s13;s14;s9d17;d20;s11s17s25;s15s21;d21;s23;s23;s23;s16;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s22;s27;s24;/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;8.2061,-4.2498,0;9.5006,-5.4052,0;7.8528,-5.9485,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;2.9459,-4.9166,0;9.1858,-4.4506,0;7.538,-4.9939,0;8.8357,-6.159,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.8923,-5.5339,0;1.9672,-4.7115,0;9.8506,-3.7036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;6.5593,-4.7888,0;6.2041,-6.4841,0;9.1036,-3.0388,0;10.5976,-4.3684,0;10.5154,-2.9565,0;9.1488,-7.1087,0;4.4053,-6.5507,0;2.9325,-6.2433,0;4.9386,-4.0057,0;8.0495,-3.7749,0;9.9904,-5.5056,0;7.5188,-6.3206,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.0697,-4.2221,0;1.8646,-5.2009,0;1.4778,-4.609,0;6.4034,-4.3137,0;2.8483,.7865,0;

Duplicates CHEMBL5195864_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p7.sdf

Formula	C₂₃H₁₅BrF₃N₄O
MW	500.3
InChIKey	DWWZTJSLKUQJHC-ZHXRJNMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.49
logP	5.7583
PSA	62.19
MR	118.254
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.65265
PM7_Total_Energy_ev	-5677.7076
PM7_Electronic_Energy_ev	-41001.54224
PM7_Dipole_Debye	37.36564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.033
PM7_LUMO_Energy_ev	-5.159
PM7_COSMO_Area_square_ang	456.31
PM7_COSMO_Volue_cubic_ang	500.09
PM7_Electron_Affinity_ev	5.159
PM7_Ionization_Energy_ev	11.033
PM7_Energy_Gap_ev	5.874
PM7_Global_Hardness_ev	2.937
PM7_Global_Softness_ev	0.34048348655090227
PM7_Chemical_Potential_ev	-8.096
PM7_Electronigativity_ev	8.096
PM7_Back_Donation_Energy_ev	-0.73425
PM7_Electrophilicity_ev	11.158531835205993
OPENEYE_Name	~{N}-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methyl-benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(cc(c4)Br)C(F)(F)F
Canonical_SMILES	Brc1cc(NC(=O)c2ccc(c(c2)C#Cc2c[nH]c3n2nccc3)C)cc(c1)C(F)(F)F
InChI	1/C23H14BrF3N4O/c1-14-4-5-16(22(32)30-19-11-17(23(25,26)27)10-18(24)12-19)9-15(14)6-7-20-13-28-21-3-2-8-29-31(20)21/h2-5,8-13H,1H3,(H,30,32)/p+1/fC23H15BrF3N4O/h28,30H/q+1
InChI_3D	1S/C23H15BrF3N4O/c1-14-4-5-16(22(32)30-19-11-17(23(25,26)27)10-18(24)12-19)9-15(14)6-7-20-13-28-21-3-2-8-29-31(20)21/h2-5,8-13,28H,1H3,(H,30,32)
AuxInfo	1/1/N:22,19,18,4,3,1,2,20,5,7,6,8,9,13,10,12,14,16,15,11,17,21,23,32,29,30,31,24,25,27,26,28/E:(25,26,27)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOFFFBrHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;s1s5;s2d9;s3d5;s4d10;d6s7;s6d8;d7s8;;s17;d18;s19;s12;s13;s14;s9d17;d20;s11s17s25;s15s21;d21;s23;s23;s23;s16;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s22;s27;s24;/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;8.2061,-4.2498,0;9.5006,-5.4052,0;7.8528,-5.9485,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;2.9459,-4.9166,0;9.1858,-4.4506,0;7.538,-4.9939,0;8.8357,-6.159,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.8923,-5.5339,0;1.9672,-4.7115,0;9.8506,-3.7036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;6.5593,-4.7888,0;6.2041,-6.4841,0;9.1036,-3.0388,0;10.5976,-4.3684,0;10.5154,-2.9565,0;9.1488,-7.1087,0;4.4053,-6.5507,0;2.9325,-6.2433,0;4.9386,-4.0057,0;8.0495,-3.7749,0;9.9904,-5.5056,0;7.5188,-6.3206,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.0697,-4.2221,0;1.8646,-5.2009,0;1.4778,-4.609,0;6.4034,-4.3137,0;2.8483,.7865,0;
Duplicates	CHEMBL5195864_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p7.sdf