CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195864_p0 (2538604)

Formula C₂₃H₁₄BrF₃N₄O

MW 499.29

InChIKey DWWZTJSLKUQJHC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 5.5441

PSA 59.29

MR 117.291

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.46043

PM7_Total_Energy_ev -5670.89222

PM7_Electronic_Energy_ev -40690.8869

PM7_Dipole_Debye 4.12818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 451.35

PM7_COSMO_Volue_cubic_ang 500.08

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.3411251403268056

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

SMILES C(#Cc1cnc2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(cc(c4)Br)C(F)(F)F

Canonical_SMILES Brc1cc(NC(=O)c2ccc(c(c2)C#Cc2cnc3n2nccc3)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)/f/h30H

InChI_3D 1S/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)

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:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFBrHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5195864_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p0.sdf

Formula	C₂₃H₁₄BrF₃N₄O
MW	499.29
InChIKey	DWWZTJSLKUQJHC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	5.5441
PSA	59.29
MR	117.291
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.46043
PM7_Total_Energy_ev	-5670.89222
PM7_Electronic_Energy_ev	-40690.8869
PM7_Dipole_Debye	4.12818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	451.35
PM7_COSMO_Volue_cubic_ang	500.08
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.3411251403268056
OPENEYE_Name	~{N}-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-benzamide
SMILES	C(#Cc1cnc2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(cc(c4)Br)C(F)(F)F
Canonical_SMILES	Brc1cc(NC(=O)c2ccc(c(c2)C#Cc2cnc3n2nccc3)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)/f/h30H
InChI_3D	1S/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)
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:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFBrHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5195864_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195864_p0.sdf