CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190568 (2532804)

Formula C₂₂H₂₃N₃O₃S

MW 409.5

InChIKey ZKRBQBKMMRYJKN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.2823

PSA 96.54

MR 113.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.85926

PM7_Total_Energy_ev -4634.21608

PM7_Electronic_Energy_ev -38868.03065

PM7_Dipole_Debye 7.0979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 408.43

PM7_COSMO_Volue_cubic_ang 487.89

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.833880677245027

OPENEYE_Name 4-methyl-~{N}-[(6-methyl-3-pyridyl)methyl]-3-(p-tolylsulfonylamino)benzamide

SMILES c1cc(c(cc1C(=O)NCc2ccc(nc2)C)NS(=O)(=O)c3ccc(cc3)C)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1ccc(nc1)C

InChI 1/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)

AuxInfo 1/1/N:19,20,21,3,4,2,8,5,1,6,7,9,10,22,12,14,17,13,11,16,15,18,23,25,24,26,27,28,29/E:(4,5)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1d9;s3d4;s5d10;s2;s9d14;s6d7;s8;s11;s12;s14;s17;s13;s10d17;s15;s18s22;d18;;;s16s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:2.6017,1.4963,0;2.5988,2.4963,0;8.6848,1.9963,0;7.8173,.4937,0;;7.8143,2.4989,0;6.9468,.9963,0;-.8675,.4975,0;4.3368,1.4963,0;.8675,1.5027,0;3.4663,.9937,0;8.6819,.9963,0;.8675,.4975,0;3.4693,2.9989,0;4.3428,2.5015,0;6.9408,2.0015,0;-.8675,1.5027,0;3.4648,-.0063,0;9.5479,.4963,0;3.4664,3.9989,0;-1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;5.2088,3.0015,0;2.5981,-.505,0;4.3301,-.5075,0;6.5748,3.3675,0;5.5748,1.6354,0;6.0748,2.5015,0;2.1687,1.2463,0;2.1654,2.7457,0;9.1182,2.2457,0;7.818,-.0063,0;0,-.5,0;7.8157,2.9989,0;6.5145,.7451,0;-1.3001,.2469,0;4.7691,1.2451,0;1.3012,1.7514,0;9.2979,.0632,0;9.7979,.9293,0;9.9809,.2463,0;3.9664,4.0004,0;2.9664,3.9974,0;3.4649,4.4989,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;5.2088,3.5015,0;2.5974,-1.005,0;

Duplicates CHEMBL5190568

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190568.sdf

Formula	C₂₂H₂₃N₃O₃S
MW	409.5
InChIKey	ZKRBQBKMMRYJKN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.2823
PSA	96.54
MR	113.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.85926
PM7_Total_Energy_ev	-4634.21608
PM7_Electronic_Energy_ev	-38868.03065
PM7_Dipole_Debye	7.0979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	408.43
PM7_COSMO_Volue_cubic_ang	487.89
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.833880677245027
OPENEYE_Name	4-methyl-~{N}-[(6-methyl-3-pyridyl)methyl]-3-(p-tolylsulfonylamino)benzamide
SMILES	c1cc(c(cc1C(=O)NCc2ccc(nc2)C)NS(=O)(=O)c3ccc(cc3)C)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1ccc(nc1)C
InChI	1/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)
AuxInfo	1/1/N:19,20,21,3,4,2,8,5,1,6,7,9,10,22,12,14,17,13,11,16,15,18,23,25,24,26,27,28,29/E:(4,5)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1d9;s3d4;s5d10;s2;s9d14;s6d7;s8;s11;s12;s14;s17;s13;s10d17;s15;s18s22;d18;;;s16s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:2.6017,1.4963,0;2.5988,2.4963,0;8.6848,1.9963,0;7.8173,.4937,0;;7.8143,2.4989,0;6.9468,.9963,0;-.8675,.4975,0;4.3368,1.4963,0;.8675,1.5027,0;3.4663,.9937,0;8.6819,.9963,0;.8675,.4975,0;3.4693,2.9989,0;4.3428,2.5015,0;6.9408,2.0015,0;-.8675,1.5027,0;3.4648,-.0063,0;9.5479,.4963,0;3.4664,3.9989,0;-1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;5.2088,3.0015,0;2.5981,-.505,0;4.3301,-.5075,0;6.5748,3.3675,0;5.5748,1.6354,0;6.0748,2.5015,0;2.1687,1.2463,0;2.1654,2.7457,0;9.1182,2.2457,0;7.818,-.0063,0;0,-.5,0;7.8157,2.9989,0;6.5145,.7451,0;-1.3001,.2469,0;4.7691,1.2451,0;1.3012,1.7514,0;9.2979,.0632,0;9.7979,.9293,0;9.9809,.2463,0;3.9664,4.0004,0;2.9664,3.9974,0;3.4649,4.4989,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;5.2088,3.5015,0;2.5974,-1.005,0;
Duplicates	CHEMBL5190568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190568.sdf