CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196279 (2539045)

Formula C₂₂H₂₃N₃O₄S

MW 425.5

InChIKey HYFKNPNDMBXTGR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 5.0642

PSA 105.77

MR 115.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.30067

PM7_Total_Energy_ev -4928.90951

PM7_Electronic_Energy_ev -41229.95865

PM7_Dipole_Debye 8.95323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 420.31

PM7_COSMO_Volue_cubic_ang 500.59

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.794829146160009

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

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

Canonical_SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1cccnc1

InChI 1/C22H23N3O4S/c1-3-29-19-8-10-20(11-9-19)30(27,28)25-21-13-18(7-6-16(21)2)22(26)24-15-17-5-4-12-23-14-17/h4-14,25H,3,15H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H23N3O4S/c1-3-29-19-8-10-20(11-9-19)30(27,28)25-21-13-18(7-6-16(21)2)22(26)24-15-17-5-4-12-23-14-17/h4-14,25H,3,15H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:20,19,22,1,3,4,2,5,6,7,8,10,9,11,21,14,13,12,16,17,15,18,23,25,24,26,27,28,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s3d11;s4;s9d14;s5d6;s7d8;s12;s14;;s13;s20;d10s11;s15;s18s21;d18;;;s16s22;s17s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7356,2.8748,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;5.0094,4.8798,0;1.7328,-.0038,0;5.874,4.3773,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7385,3.8748,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;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;5.2606,5.3121,0;4.7581,4.4476,0;4.5771,5.1311,0;1.4822,-.4364,0;1.9834,.4289,0;6.1252,4.8096,0;5.6227,3.9451,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5196279

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196279.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196279.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196279.sdf

Formula	C₂₂H₂₃N₃O₄S
MW	425.5
InChIKey	HYFKNPNDMBXTGR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	5.0642
PSA	105.77
MR	115.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.30067
PM7_Total_Energy_ev	-4928.90951
PM7_Electronic_Energy_ev	-41229.95865
PM7_Dipole_Debye	8.95323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	420.31
PM7_COSMO_Volue_cubic_ang	500.59
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.794829146160009
OPENEYE_Name	3-[(4-ethoxyphenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)OCC)C
Canonical_SMILES	CCOc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1cccnc1
InChI	1/C22H23N3O4S/c1-3-29-19-8-10-20(11-9-19)30(27,28)25-21-13-18(7-6-16(21)2)22(26)24-15-17-5-4-12-23-14-17/h4-14,25H,3,15H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H23N3O4S/c1-3-29-19-8-10-20(11-9-19)30(27,28)25-21-13-18(7-6-16(21)2)22(26)24-15-17-5-4-12-23-14-17/h4-14,25H,3,15H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:20,19,22,1,3,4,2,5,6,7,8,10,9,11,21,14,13,12,16,17,15,18,23,25,24,26,27,28,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s3d11;s4;s9d14;s5d6;s7d8;s12;s14;;s13;s20;d10s11;s15;s18s21;d18;;;s16s22;s17s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7356,2.8748,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;5.0094,4.8798,0;1.7328,-.0038,0;5.874,4.3773,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7385,3.8748,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;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;5.2606,5.3121,0;4.7581,4.4476,0;4.5771,5.1311,0;1.4822,-.4364,0;1.9834,.4289,0;6.1252,4.8096,0;5.6227,3.9451,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5196279
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196279.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196279.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196279.sdf