CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187738 (2529670)

Formula C₂₄H₂₇N₃O₃S

MW 437.56

InChIKey ZWODYJRWRBMKGY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

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 4.54

logP 5.963

PSA 96.54

MR 123.07

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.49307

PM7_Total_Energy_ev -4933.85761

PM7_Electronic_Energy_ev -43785.73133

PM7_Dipole_Debye 8.12926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 432.77

PM7_COSMO_Volue_cubic_ang 528.31

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 2.8121285657005384

OPENEYE_Name 3-[(4-~{tert}-butylphenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide

SMILES c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C(C)(C)C)C

Canonical_SMILES Cc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C(=O)NCc1cccnc1

InChI 1/C24H27N3O3S/c1-17-7-8-19(23(28)26-16-18-6-5-13-25-15-18)14-22(17)27-31(29,30)21-11-9-20(10-12-21)24(2,3)4/h5-15,27H,16H2,1-4H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H27N3O3S/c1-17-7-8-19(23(28)26-16-18-6-5-13-25-15-18)14-22(17)27-31(29,30)21-11-9-20(10-12-21)24(2,3)4/h5-15,27H,16H2,1-4H3,(H,26,28)

AuxInfo 1/1/N:19,20,21,22,1,3,4,2,5,6,7,8,10,9,11,23,15,14,12,13,17,16,18,24,25,27,26,28,29,30,31/E:(2,3,4)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s5d6;s3d11;s4;s9d15;s7d8;s12;s15;;;;s14;s13s20s21s22;d10s11;s16;s18s23;d18;;;s17s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;9.9873,-1.0125,0;9.9923,.7225,0;8.9821,-1.0096,0;8.9871,.7254,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;10.4873,-.1465,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;8.4769,-.1406,0;2.5966,-1.505,0;6.0602,-3.5163,0;12.2344,-1.1515,0;12.2402,.8485,0;13.2373,-.1544,0;1.7328,-.0038,0;12.2373,-.1515,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;5.7269,-.1327,0;6.7298,.8644,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;10.2366,-1.4459,0;10.2442,1.1544,0;8.7321,-1.4426,0;8.7396,1.1599,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;11.7344,-1.1501,0;12.7344,-1.153,0;12.2329,-1.6515,0;12.7402,.847,0;11.7402,.8499,0;12.2416,1.3484,0;13.2358,-.6544,0;13.2387,.3456,0;13.7373,-.1559,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5187738

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187738.sdf

Formula	C₂₄H₂₇N₃O₃S
MW	437.56
InChIKey	ZWODYJRWRBMKGY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
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	4.54
logP	5.963
PSA	96.54
MR	123.07
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.49307
PM7_Total_Energy_ev	-4933.85761
PM7_Electronic_Energy_ev	-43785.73133
PM7_Dipole_Debye	8.12926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	432.77
PM7_COSMO_Volue_cubic_ang	528.31
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	2.8121285657005384
OPENEYE_Name	3-[(4-~{tert}-butylphenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C(C)(C)C)C
Canonical_SMILES	Cc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C(=O)NCc1cccnc1
InChI	1/C24H27N3O3S/c1-17-7-8-19(23(28)26-16-18-6-5-13-25-15-18)14-22(17)27-31(29,30)21-11-9-20(10-12-21)24(2,3)4/h5-15,27H,16H2,1-4H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H27N3O3S/c1-17-7-8-19(23(28)26-16-18-6-5-13-25-15-18)14-22(17)27-31(29,30)21-11-9-20(10-12-21)24(2,3)4/h5-15,27H,16H2,1-4H3,(H,26,28)
AuxInfo	1/1/N:19,20,21,22,1,3,4,2,5,6,7,8,10,9,11,23,15,14,12,13,17,16,18,24,25,27,26,28,29,30,31/E:(2,3,4)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s5d6;s3d11;s4;s9d15;s7d8;s12;s15;;;;s14;s13s20s21s22;d10s11;s16;s18s23;d18;;;s17s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;9.9873,-1.0125,0;9.9923,.7225,0;8.9821,-1.0096,0;8.9871,.7254,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;10.4873,-.1465,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;8.4769,-.1406,0;2.5966,-1.505,0;6.0602,-3.5163,0;12.2344,-1.1515,0;12.2402,.8485,0;13.2373,-.1544,0;1.7328,-.0038,0;12.2373,-.1515,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;5.7269,-.1327,0;6.7298,.8644,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;10.2366,-1.4459,0;10.2442,1.1544,0;8.7321,-1.4426,0;8.7396,1.1599,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;11.7344,-1.1501,0;12.7344,-1.153,0;12.2329,-1.6515,0;12.7402,.847,0;11.7402,.8499,0;12.2416,1.3484,0;13.2358,-.6544,0;13.2387,.3456,0;13.7373,-.1559,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5187738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187738.sdf