CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199262 (2542222)

Formula C₂₄H₂₀BrN₃O₃S

MW 510.4

InChIKey XARJHSGRYOPRLA-AEPMWGQWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.29

logP 6.4562

PSA 110.53

MR 128.164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.17255

PM7_Total_Energy_ev -5060.66604

PM7_Electronic_Energy_ev -44002.85395

PM7_Dipole_Debye 4.94214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 425.52

PM7_COSMO_Volue_cubic_ang 535.45

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -5.467

PM7_Electronigativity_ev 5.467

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.8555326367389062

OPENEYE_Name 2-(3-bromophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)NCCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES Brc1cccc(c1)c1nc2ccccc2c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C24H20BrN3O3S/c25-18-5-3-4-17(14-18)23-15-21(20-6-1-2-7-22(20)28-23)24(29)27-13-12-16-8-10-19(11-9-16)32(26,30)31/h1-11,14-15H,12-13H2,(H,27,29)(H2,26,30,31)/f/h27H,26H2

InChI_3D 1S/C24H20BrN3O3S/c25-18-5-3-4-17(14-18)23-15-21(20-6-1-2-7-22(20)28-23)24(29)27-13-12-16-8-10-19(11-9-16)32(26,30)31/h1-11,14-15H,12-13H2,(H,27,29)(H2,26,30,31)

AuxInfo 1/1/N:1,2,3,5,11,4,8,6,7,9,10,23,24,12,13,17,15,20,19,14,16,18,21,22,32,26,27,25,28,29,30,31/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;;d4;s5d12;d13s14;s6d7;d8s14;s9d10;d11s12;s13s15;s16;s17;s23;s18d21;;s22s24;d22;;;s19s26d29d30;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s26;s26;s27;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;2.5746,-5.5027,0;4.3095,-5.5124,0;.8707,1.5185,0;2.569,-6.5079,0;4.3039,-6.5176,0;6.0954,2.49,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4448,-5.0101,0;1.7414,1.0089,0;3.4336,-7.0204,0;6.0974,1.4848,0;3.4848,1.0014,0;2.5983,-1.5053,0;3.4504,-4.0101,0;3.456,-3.0101,0;2.6125,1.5125,0;3.4225,-9.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4281,-8.0148,0;4.428,-8.026,0;3.428,-8.0204,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;2.1433,-5.2497,0;4.7436,-5.2642,0;.8707,2.0185,0;2.1338,-6.7542,0;4.7363,-6.7687,0;6.5286,2.7396,0;5.2186,.4908,0;3.9121,-.2597,0;2.9504,-4.0073,0;3.9504,-4.0129,0;2.956,-3.0073,0;3.956,-3.0129,0;2.9881,-9.268,0;3.8541,-9.2728,0;3.8959,-1.7625,0;

Duplicates CHEMBL5199262

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199262.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199262.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199262.sdf

Formula	C₂₄H₂₀BrN₃O₃S
MW	510.4
InChIKey	XARJHSGRYOPRLA-AEPMWGQWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.29
logP	6.4562
PSA	110.53
MR	128.164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.17255
PM7_Total_Energy_ev	-5060.66604
PM7_Electronic_Energy_ev	-44002.85395
PM7_Dipole_Debye	4.94214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	425.52
PM7_COSMO_Volue_cubic_ang	535.45
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-5.467
PM7_Electronigativity_ev	5.467
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.8555326367389062
OPENEYE_Name	2-(3-bromophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Brc1cccc(c1)c1nc2ccccc2c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C24H20BrN3O3S/c25-18-5-3-4-17(14-18)23-15-21(20-6-1-2-7-22(20)28-23)24(29)27-13-12-16-8-10-19(11-9-16)32(26,30)31/h1-11,14-15H,12-13H2,(H,27,29)(H2,26,30,31)/f/h27H,26H2
InChI_3D	1S/C24H20BrN3O3S/c25-18-5-3-4-17(14-18)23-15-21(20-6-1-2-7-22(20)28-23)24(29)27-13-12-16-8-10-19(11-9-16)32(26,30)31/h1-11,14-15H,12-13H2,(H,27,29)(H2,26,30,31)
AuxInfo	1/1/N:1,2,3,5,11,4,8,6,7,9,10,23,24,12,13,17,15,20,19,14,16,18,21,22,32,26,27,25,28,29,30,31/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;;d4;s5d12;d13s14;s6d7;d8s14;s9d10;d11s12;s13s15;s16;s17;s23;s18d21;;s22s24;d22;;;s19s26d29d30;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s26;s26;s27;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;2.5746,-5.5027,0;4.3095,-5.5124,0;.8707,1.5185,0;2.569,-6.5079,0;4.3039,-6.5176,0;6.0954,2.49,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4448,-5.0101,0;1.7414,1.0089,0;3.4336,-7.0204,0;6.0974,1.4848,0;3.4848,1.0014,0;2.5983,-1.5053,0;3.4504,-4.0101,0;3.456,-3.0101,0;2.6125,1.5125,0;3.4225,-9.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4281,-8.0148,0;4.428,-8.026,0;3.428,-8.0204,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;2.1433,-5.2497,0;4.7436,-5.2642,0;.8707,2.0185,0;2.1338,-6.7542,0;4.7363,-6.7687,0;6.5286,2.7396,0;5.2186,.4908,0;3.9121,-.2597,0;2.9504,-4.0073,0;3.9504,-4.0129,0;2.956,-3.0073,0;3.956,-3.0129,0;2.9881,-9.268,0;3.8541,-9.2728,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5199262
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199262.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199262.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199262.sdf