CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192269 (2534638)

Formula C₂₂H₁₆BrN₃O₃S

MW 482.35

InChIKey ZUZUJKKLMIJGDX-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.15

logP 6.4181

PSA 110.53

MR 120.088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.08502

PM7_Total_Energy_ev -4760.77971

PM7_Electronic_Energy_ev -37668.23842

PM7_Dipole_Debye 4.47275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.691

PM7_COSMO_Area_square_ang 428.86

PM7_COSMO_Volue_cubic_ang 481.1

PM7_Electron_Affinity_ev 1.691

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -5.546

PM7_Electronigativity_ev 5.546

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.989379507133593

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

SMILES c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)Nc4cccc(c4)S(=O)(=O)N

Canonical_SMILES Brc1cccc(c1)c1nc2ccccc2c(c1)C(=O)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C22H16BrN3O3S/c23-15-6-3-5-14(11-15)21-13-19(18-9-1-2-10-20(18)26-21)22(27)25-16-7-4-8-17(12-16)30(24,28)29/h1-13H,(H,25,27)(H2,24,28,29)/f/h25H,24H2

InChI_3D 1S/C22H16BrN3O3S/c23-15-6-3-5-14(11-15)21-13-19(18-9-1-2-10-20(18)26-21)22(27)25-16-7-4-8-17(12-16)30(24,28)29/h1-13H,(H,25,27)(H2,24,28,29)

AuxInfo 1/1/N:1,2,3,4,6,10,8,9,5,7,11,13,12,15,20,18,19,14,16,17,21,22,30,24,25,23,26,27,28,29/E:(28,29)/F:m/E:m/CRV:30.6/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s4;s3;;;;d5;s6d11;d12s14;d7s14;s8d13;d9s13;d10s11;s12s15;s16;s17d21;;s18s22;d22;;;s19s24d27d28;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;/rC:;0,1.0089,0;5.2268,2.9959,0;2.5779,-4.5065,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;2.5879,-3.5065,0;3.4449,-5.0152,0;6.0954,2.49,0;5.2221,.9908,0;3.4805,-.0073,0;4.3229,-3.5188,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.456,-3.0101,0;4.3218,-4.5239,0;6.0974,1.4848,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;6.0468,-5.5361,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.6782,-5.8925,0;5.6904,-4.1675,0;5.1843,-5.03,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;2.1428,-4.7528,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;2.1566,-3.2535,0;3.4399,-5.5152,0;6.5286,2.7396,0;5.2186,.4908,0;3.9121,-.2597,0;4.757,-3.2706,0;6.0433,-6.0361,0;6.4816,-5.2891,0;3.8959,-1.7625,0;

Duplicates CHEMBL5192269

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192269.sdf

Formula	C₂₂H₁₆BrN₃O₃S
MW	482.35
InChIKey	ZUZUJKKLMIJGDX-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.15
logP	6.4181
PSA	110.53
MR	120.088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.08502
PM7_Total_Energy_ev	-4760.77971
PM7_Electronic_Energy_ev	-37668.23842
PM7_Dipole_Debye	4.47275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.691
PM7_COSMO_Area_square_ang	428.86
PM7_COSMO_Volue_cubic_ang	481.1
PM7_Electron_Affinity_ev	1.691
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-5.546
PM7_Electronigativity_ev	5.546
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.989379507133593
OPENEYE_Name	2-(3-bromophenyl)-~{N}-(3-sulfamoylphenyl)quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)Nc4cccc(c4)S(=O)(=O)N
Canonical_SMILES	Brc1cccc(c1)c1nc2ccccc2c(c1)C(=O)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C22H16BrN3O3S/c23-15-6-3-5-14(11-15)21-13-19(18-9-1-2-10-20(18)26-21)22(27)25-16-7-4-8-17(12-16)30(24,28)29/h1-13H,(H,25,27)(H2,24,28,29)/f/h25H,24H2
InChI_3D	1S/C22H16BrN3O3S/c23-15-6-3-5-14(11-15)21-13-19(18-9-1-2-10-20(18)26-21)22(27)25-16-7-4-8-17(12-16)30(24,28)29/h1-13H,(H,25,27)(H2,24,28,29)
AuxInfo	1/1/N:1,2,3,4,6,10,8,9,5,7,11,13,12,15,20,18,19,14,16,17,21,22,30,24,25,23,26,27,28,29/E:(28,29)/F:m/E:m/CRV:30.6/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s4;s3;;;;d5;s6d11;d12s14;d7s14;s8d13;d9s13;d10s11;s12s15;s16;s17d21;;s18s22;d22;;;s19s24d27d28;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;/rC:;0,1.0089,0;5.2268,2.9959,0;2.5779,-4.5065,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;2.5879,-3.5065,0;3.4449,-5.0152,0;6.0954,2.49,0;5.2221,.9908,0;3.4805,-.0073,0;4.3229,-3.5188,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.456,-3.0101,0;4.3218,-4.5239,0;6.0974,1.4848,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;6.0468,-5.5361,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.6782,-5.8925,0;5.6904,-4.1675,0;5.1843,-5.03,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;2.1428,-4.7528,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;2.1566,-3.2535,0;3.4399,-5.5152,0;6.5286,2.7396,0;5.2186,.4908,0;3.9121,-.2597,0;4.757,-3.2706,0;6.0433,-6.0361,0;6.4816,-5.2891,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5192269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192269.sdf