CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188460_m2_s0_p7 (2530445)

Formula C₁₉H₁₉N₂O₂S

MW 339.43

InChIKey OQSLKWQIYRYOKJ-XDALLDAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.2246

PSA 105.21

MR 98.0333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.5067

PM7_Total_Energy_ev -3722.92555

PM7_Electronic_Energy_ev -27892.77909

PM7_Dipole_Debye 18.28322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 363.99

PM7_COSMO_Volue_cubic_ang 400.84

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -7.32

PM7_Electronigativity_ev 7.32

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 7.402928985907709

OPENEYE_Name [(2~{R})-2-(4-hydroxyphenyl)-2-[[3-(2-thienyl)benzoyl]amino]ethyl]ammonium

SMILES c1cc(cc(c1)C(=O)NC(c2ccc(cc2)O)C[NH3+])c3cccs3

Canonical_SMILES [NH3+]C[C@@H](c1ccc(cc1)O)NC(=O)c1cccc(c1)c1cccs1

InChI 1/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/p+1/fC19H19N2O2S/h20-21H/q+1

InChI_3D 1S/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/p+1/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,11,10,18,14,12,13,15,19,16,17,20,21,23,22,24/E:(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;d5;s6;s2;;d2;s3d10;d4s10;s5d6;s7d8;d9s12;s13;;s14s18;s18;s17s19;d17;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s23;s20;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;7.4988,-2.2835,0;6.3379,-3.5729,0;8.2458,-2.9561,0;7.085,-4.2455,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;6.5486,-2.5953,0;8.0427,-3.9405,0;1.3133,.9518,0;4.7128,.2228,0;4.579,-2.1676,0;5.2481,-1.4244,0;3.9099,-2.9108,0;4.5049,-.7553,0;5.6638,.5319,0;8.7859,-4.6096,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;7.602,-1.7943,0;5.8622,-3.7268,0;8.7209,-2.8001,0;6.9796,-4.7343,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;4.2074,-1.8331,0;4.9506,-2.5022,0;5.5826,-1.0528,0;3.5383,-2.5762,0;4.2815,-3.2453,0;4.0294,-.9099,0;9.2614,-4.455,0;3.5753,-3.2824,0;

Duplicates CHEMBL5188460_m2_s0_p7;CHEMBL5221809_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p7.sdf

Formula	C₁₉H₁₉N₂O₂S
MW	339.43
InChIKey	OQSLKWQIYRYOKJ-XDALLDAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.2246
PSA	105.21
MR	98.0333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.5067
PM7_Total_Energy_ev	-3722.92555
PM7_Electronic_Energy_ev	-27892.77909
PM7_Dipole_Debye	18.28322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	363.99
PM7_COSMO_Volue_cubic_ang	400.84
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-7.32
PM7_Electronigativity_ev	7.32
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	7.402928985907709
OPENEYE_Name	[(2~{R})-2-(4-hydroxyphenyl)-2-[[3-(2-thienyl)benzoyl]amino]ethyl]ammonium
SMILES	c1cc(cc(c1)C(=O)NC(c2ccc(cc2)O)C[NH3+])c3cccs3
Canonical_SMILES	[NH3+]C[C@@H](c1ccc(cc1)O)NC(=O)c1cccc(c1)c1cccs1
InChI	1/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/p+1/fC19H19N2O2S/h20-21H/q+1
InChI_3D	1S/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/p+1/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,11,10,18,14,12,13,15,19,16,17,20,21,23,22,24/E:(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;d5;s6;s2;;d2;s3d10;d4s10;s5d6;s7d8;d9s12;s13;;s14s18;s18;s17s19;d17;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s23;s20;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;7.4988,-2.2835,0;6.3379,-3.5729,0;8.2458,-2.9561,0;7.085,-4.2455,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;6.5486,-2.5953,0;8.0427,-3.9405,0;1.3133,.9518,0;4.7128,.2228,0;4.579,-2.1676,0;5.2481,-1.4244,0;3.9099,-2.9108,0;4.5049,-.7553,0;5.6638,.5319,0;8.7859,-4.6096,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;7.602,-1.7943,0;5.8622,-3.7268,0;8.7209,-2.8001,0;6.9796,-4.7343,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;4.2074,-1.8331,0;4.9506,-2.5022,0;5.5826,-1.0528,0;3.5383,-2.5762,0;4.2815,-3.2453,0;4.0294,-.9099,0;9.2614,-4.455,0;3.5753,-3.2824,0;
Duplicates	CHEMBL5188460_m2_s0_p7;CHEMBL5221809_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p7.sdf