CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191929 (2534279)

Formula C₂₂H₁₅BrF₃N₃O₄S₂

MW 586.4

InChIKey YTASIZNZQOEZKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.27

logP 7.9253

PSA 121.99

MR 128.672

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.40005

PM7_Total_Energy_ev -6616.56012

PM7_Electronic_Energy_ev -54365.28851

PM7_Dipole_Debye 12.14726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -1.915

PM7_COSMO_Area_square_ang 442.77

PM7_COSMO_Volue_cubic_ang 559.13

PM7_Electron_Affinity_ev 1.915

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -5.647

PM7_Electronigativity_ev 5.647

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 4.27232167738478

OPENEYE_Name ~{N}-[3-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cc(cc(c4)Br)C(F)(F)F

Canonical_SMILES Brc1cc(cc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)C(F)(F)F

InChI 1/C22H15BrF3N3O4S2/c23-16-10-15(22(24,25)26)11-19(12-16)34(30,31)28-17-6-2-7-18(13-17)29-35(32,33)20-8-1-4-14-5-3-9-27-21(14)20/h1-13,28-29H

InChI_3D 1S/C22H15BrF3N3O4S2/c23-16-10-15(22(24,25)26)11-19(12-16)34(30,31)28-17-6-2-7-18(13-17)29-35(32,33)20-8-1-4-14-5-3-9-27-21(14)20/h1-13,28-29H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,13,10,9,12,11,14,15,21,18,17,20,19,16,22,35,30,31,32,23,25,24,28,29,26,27,34,33/E:(24,25,26)(30,31)(32,33)/CRV:34.6,35.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSSBrHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;;s3;s4s5;d9s10;d14;s6d11;d7s11;d8s16;s9d12;d10s12;s15;d13s16;s17;s18;;;;;s22;s22;s22;s19s24d26d27;s20s25d28d29;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;/rC:;3.2516,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;0,1.0089,0;7.3776,5.5206,0;9.1127,5.5256,0;3.2575,3.8922,0;8.2496,4.0205,0;3.4848,1.0014,0;1.7371,0,0;8.2408,6.0256,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;.8707,1.5185,0;7.3776,4.5206,0;9.1216,4.5205,0;8.2364,7.0256,0;2.6125,1.5125,0;.8707,3.5185,0;5.647,3.5181,0;-.1293,2.5185,0;1.8707,2.5185,0;7.0136,3.154,0;6.0111,4.8846,0;7.2364,7.0213,0;9.2364,7.03,0;8.232,8.0256,0;.8707,2.5185,0;6.5123,4.0193,0;9.9891,4.023,0;-.4326,-.2506,0;3.2501,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;-.4338,1.2576,0;6.9439,5.7693,0;9.5443,5.7781,0;3.2568,3.3922,0;8.2496,3.5205,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;

Duplicates CHEMBL5191929

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191929.sdf

Formula	C₂₂H₁₅BrF₃N₃O₄S₂
MW	586.4
InChIKey	YTASIZNZQOEZKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.27
logP	7.9253
PSA	121.99
MR	128.672
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.40005
PM7_Total_Energy_ev	-6616.56012
PM7_Electronic_Energy_ev	-54365.28851
PM7_Dipole_Debye	12.14726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-1.915
PM7_COSMO_Area_square_ang	442.77
PM7_COSMO_Volue_cubic_ang	559.13
PM7_Electron_Affinity_ev	1.915
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-5.647
PM7_Electronigativity_ev	5.647
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	4.27232167738478
OPENEYE_Name	~{N}-[3-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cc(cc(c4)Br)C(F)(F)F
Canonical_SMILES	Brc1cc(cc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)C(F)(F)F
InChI	1/C22H15BrF3N3O4S2/c23-16-10-15(22(24,25)26)11-19(12-16)34(30,31)28-17-6-2-7-18(13-17)29-35(32,33)20-8-1-4-14-5-3-9-27-21(14)20/h1-13,28-29H
InChI_3D	1S/C22H15BrF3N3O4S2/c23-16-10-15(22(24,25)26)11-19(12-16)34(30,31)28-17-6-2-7-18(13-17)29-35(32,33)20-8-1-4-14-5-3-9-27-21(14)20/h1-13,28-29H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,13,10,9,12,11,14,15,21,18,17,20,19,16,22,35,30,31,32,23,25,24,28,29,26,27,34,33/E:(24,25,26)(30,31)(32,33)/CRV:34.6,35.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSSBrHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;;s3;s4s5;d9s10;d14;s6d11;d7s11;d8s16;s9d12;d10s12;s15;d13s16;s17;s18;;;;;s22;s22;s22;s19s24d26d27;s20s25d28d29;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;/rC:;3.2516,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;0,1.0089,0;7.3776,5.5206,0;9.1127,5.5256,0;3.2575,3.8922,0;8.2496,4.0205,0;3.4848,1.0014,0;1.7371,0,0;8.2408,6.0256,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;.8707,1.5185,0;7.3776,4.5206,0;9.1216,4.5205,0;8.2364,7.0256,0;2.6125,1.5125,0;.8707,3.5185,0;5.647,3.5181,0;-.1293,2.5185,0;1.8707,2.5185,0;7.0136,3.154,0;6.0111,4.8846,0;7.2364,7.0213,0;9.2364,7.03,0;8.232,8.0256,0;.8707,2.5185,0;6.5123,4.0193,0;9.9891,4.023,0;-.4326,-.2506,0;3.2501,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;-.4338,1.2576,0;6.9439,5.7693,0;9.5443,5.7781,0;3.2568,3.3922,0;8.2496,3.5205,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;
Duplicates	CHEMBL5191929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191929.sdf