CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196510 (2539310)

Formula C₂₁H₂₀ClN₃O₃S

MW 429.92

InChIKey XSLMQGIORNDELS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

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 4.26

logP 5.6273

PSA 96.54

MR 113.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.26687

PM7_Total_Energy_ev -4737.51565

PM7_Electronic_Energy_ev -38814.56967

PM7_Dipole_Debye 9.73659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 409.31

PM7_COSMO_Volue_cubic_ang 491.39

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.939453908045977

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

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

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

InChI 1/C21H20ClN3O3S/c1-14-3-8-18(9-4-14)29(27,28)25-19-11-17(7-5-15(19)2)21(26)24-13-16-6-10-20(22)23-12-16/h3-12,25H,13H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H20ClN3O3S/c1-14-3-8-18(9-4-14)29(27,28)25-19-11-17(7-5-15(19)2)21(26)24-13-16-6-10-20(22)23-12-16/h3-12,25H,13H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:19,20,3,4,2,5,1,6,7,8,9,10,21,12,14,13,11,16,15,17,18,29,22,24,23,25,26,27,28/E:(3,4)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1d9;s3d4;s5d10;s2;s9d14;s6d7;s8;s11;s12;s14;s13;s10d17;s15;s18s21;d18;;;s16s23d26d27;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/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;1.7328,-.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;-1.735,2.0001,0;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;1.9834,.4289,0;1.4822,-.4364,0;5.2088,3.5015,0;2.5974,-1.005,0;

Duplicates CHEMBL5196510

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196510.sdf

Formula	C₂₁H₂₀ClN₃O₃S
MW	429.92
InChIKey	XSLMQGIORNDELS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
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	4.26
logP	5.6273
PSA	96.54
MR	113.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.26687
PM7_Total_Energy_ev	-4737.51565
PM7_Electronic_Energy_ev	-38814.56967
PM7_Dipole_Debye	9.73659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	409.31
PM7_COSMO_Volue_cubic_ang	491.39
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.939453908045977
OPENEYE_Name	~{N}-[(6-chloro-3-pyridyl)methyl]-4-methyl-3-(p-tolylsulfonylamino)benzamide
SMILES	c1cc(c(cc1C(=O)NCc2ccc(nc2)Cl)NS(=O)(=O)c3ccc(cc3)C)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1ccc(nc1)Cl
InChI	1/C21H20ClN3O3S/c1-14-3-8-18(9-4-14)29(27,28)25-19-11-17(7-5-15(19)2)21(26)24-13-16-6-10-20(22)23-12-16/h3-12,25H,13H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H20ClN3O3S/c1-14-3-8-18(9-4-14)29(27,28)25-19-11-17(7-5-15(19)2)21(26)24-13-16-6-10-20(22)23-12-16/h3-12,25H,13H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:19,20,3,4,2,5,1,6,7,8,9,10,21,12,14,13,11,16,15,17,18,29,22,24,23,25,26,27,28/E:(3,4)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1d9;s3d4;s5d10;s2;s9d14;s6d7;s8;s11;s12;s14;s13;s10d17;s15;s18s21;d18;;;s16s23d26d27;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/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;1.7328,-.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;-1.735,2.0001,0;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;1.9834,.4289,0;1.4822,-.4364,0;5.2088,3.5015,0;2.5974,-1.005,0;
Duplicates	CHEMBL5196510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196510.sdf