CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195455 (2538174)

Formula C₁₉H₂₅N₃O₄S

MW 391.48

InChIKey UMICHMMDVJZKAV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

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 3.54

logP 4.6677

PSA 105.77

MR 105.71

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.25378

PM7_Total_Energy_ev -4587.76943

PM7_Electronic_Energy_ev -40162.4129

PM7_Dipole_Debye 3.57386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 365.33

PM7_COSMO_Volue_cubic_ang 468.46

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.887186041241786

OPENEYE_Name ~{N}-[(1~{R})-1-(6-methoxy-3-pyridyl)propyl]-2-(propylsulfonylamino)benzamide

SMILES c1ccc(c(c1)C(=O)NC(c2ccc(nc2)OC)CC)NS(=O)(=O)CCC

Canonical_SMILES CCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](c1ccc(nc1)OC)CC

InChI 1/C19H25N3O4S/c1-4-12-27(24,25)22-17-9-7-6-8-15(17)19(23)21-16(5-2)14-10-11-18(26-3)20-13-14/h6-11,13,16,22H,4-5,12H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H25N3O4S/c1-4-12-27(24,25)22-17-9-7-6-8-15(17)19(23)21-16(5-2)14-10-11-18(26-3)20-13-14/h6-11,13,16,22H,4-5,12H2,1-3H3,(H,21,23)/t16-/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,5,4,6,18,7,9,8,19,10,11,12,20,22,21,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s8;;;;s13;s14;s16;s9s17;s7d11;s10;s12s19;d12;;;s11s15;s18s21d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:5.6178,3.2352,0;5.1241,4.1049,0;5.1164,2.3699,0;;4.1189,4.1093,0;-.8675,.4975,0;.8675,1.5027,0;4.1113,2.3744,0;.8675,.4975,0;3.6074,3.2441,0;-.8675,1.5027,0;3.2341,.8601,0;.6227,6.7214,0;3.4634,-1.0063,0;-2.3886,3.3732,0;1.1188,5.8531,0;2.5981,-.505,0;1.615,4.9849,0;1.7328,-.0038,0;0,2.0104,0;2.6074,3.2485,0;2.2341,.8615,0;3.7328,-.0067,0;1.243,3.6205,0;2.9794,4.6129,0;-2.3856,2.3732,0;2.1112,4.1167,0;6.1178,3.233,0;5.3766,4.5365,0;5.3652,1.9362,0;0,-.5,0;3.8721,4.5442,0;-1.3001,.2469,0;1.3012,1.7514,0;.1885,6.4733,0;1.0568,6.9695,0;.3746,7.1555,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.6847,5.6051,0;1.5529,6.1012,0;2.3475,-.9377,0;2.8487,-.0724,0;1.1809,4.7368,0;2.0491,5.233,0;1.4822,-.4364,0;2.3555,2.8166,0;1.9847,1.2949,0;

Duplicates CHEMBL5195455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195455.sdf

Formula	C₁₉H₂₅N₃O₄S
MW	391.48
InChIKey	UMICHMMDVJZKAV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
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	3.54
logP	4.6677
PSA	105.77
MR	105.71
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.25378
PM7_Total_Energy_ev	-4587.76943
PM7_Electronic_Energy_ev	-40162.4129
PM7_Dipole_Debye	3.57386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	365.33
PM7_COSMO_Volue_cubic_ang	468.46
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.887186041241786
OPENEYE_Name	~{N}-[(1~{R})-1-(6-methoxy-3-pyridyl)propyl]-2-(propylsulfonylamino)benzamide
SMILES	c1ccc(c(c1)C(=O)NC(c2ccc(nc2)OC)CC)NS(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](c1ccc(nc1)OC)CC
InChI	1/C19H25N3O4S/c1-4-12-27(24,25)22-17-9-7-6-8-15(17)19(23)21-16(5-2)14-10-11-18(26-3)20-13-14/h6-11,13,16,22H,4-5,12H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H25N3O4S/c1-4-12-27(24,25)22-17-9-7-6-8-15(17)19(23)21-16(5-2)14-10-11-18(26-3)20-13-14/h6-11,13,16,22H,4-5,12H2,1-3H3,(H,21,23)/t16-/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,5,4,6,18,7,9,8,19,10,11,12,20,22,21,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s8;;;;s13;s14;s16;s9s17;s7d11;s10;s12s19;d12;;;s11s15;s18s21d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:5.6178,3.2352,0;5.1241,4.1049,0;5.1164,2.3699,0;;4.1189,4.1093,0;-.8675,.4975,0;.8675,1.5027,0;4.1113,2.3744,0;.8675,.4975,0;3.6074,3.2441,0;-.8675,1.5027,0;3.2341,.8601,0;.6227,6.7214,0;3.4634,-1.0063,0;-2.3886,3.3732,0;1.1188,5.8531,0;2.5981,-.505,0;1.615,4.9849,0;1.7328,-.0038,0;0,2.0104,0;2.6074,3.2485,0;2.2341,.8615,0;3.7328,-.0067,0;1.243,3.6205,0;2.9794,4.6129,0;-2.3856,2.3732,0;2.1112,4.1167,0;6.1178,3.233,0;5.3766,4.5365,0;5.3652,1.9362,0;0,-.5,0;3.8721,4.5442,0;-1.3001,.2469,0;1.3012,1.7514,0;.1885,6.4733,0;1.0568,6.9695,0;.3746,7.1555,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.6847,5.6051,0;1.5529,6.1012,0;2.3475,-.9377,0;2.8487,-.0724,0;1.1809,4.7368,0;2.0491,5.233,0;1.4822,-.4364,0;2.3555,2.8166,0;1.9847,1.2949,0;
Duplicates	CHEMBL5195455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195455.sdf