CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190960_s0 (2533223)

Formula C₁₉H₁₉N₃O₄S₂

MW 417.5

InChIKey NJTWUFUHTLFLRP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.459

PSA 136.22

MR 111.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.67064

PM7_Total_Energy_ev -4682.80912

PM7_Electronic_Energy_ev -38399.13924

PM7_Dipole_Debye 8.17006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 382.39

PM7_COSMO_Volue_cubic_ang 451.69

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.753387315652497

OPENEYE_Name (1~{R},2~{S},4~{R})-~{N}-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(p-tolylsulfonyl)pyrrolidine-2-carboxamide

SMILES c1ccc2c(c1)nc(s2)NC(=O)C3CC(CN3S(=O)(=O)c4ccc(cc4)C)O

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](C[C@H]1C(=O)Nc1nc2c(s1)cccc2)O

InChI 1/C19H19N3O4S2/c1-12-6-8-14(9-7-12)28(25,26)22-11-13(23)10-16(22)18(24)21-19-20-15-4-2-3-5-17(15)27-19/h2-9,13,16,23H,10-11H2,1H3,(H,20,21,24)/f/h21H

InChI_3D 1S/C19H19N3O4S2/c1-12-6-8-14(9-7-12)28(25,26)22-11-13(23)10-16(22)18(24)21-19-20-15-4-2-3-5-17(15)27-19/h2-9,13,16,23H,10-11H2,1H3,(H,20,21,24)/t13-,16+/m1/s1

AuxInfo 1/1/N:19,1,2,5,6,3,4,7,8,15,16,9,18,12,10,17,11,14,13,20,22,21,26,23,24,25,27,28/E:(6,7)(8,9)(25,26)/F:m/E:m/CRV:28.6/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;;s14s15;s15s16;s9;s10d13;s16s17;s13s14;d14;;;s18;s11s13;s12s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s22;s26;/rC:;0,1.0058,0;9.7289,-3.4364,0;8.1425,-4.1388,0;.868,-.4978,0;.868,1.5138,0;9.322,-2.5172,0;7.7355,-3.2196,0;9.1371,-4.2425,0;1.736,-.0012,0;1.736,1.0058,0;8.3232,-2.4042,0;3.2858,.5023,0;4.7858,-.3636,0;6.4293,.6307,0;8.016,.2945,0;6.5358,-.3635,0;7.3444,1.0375,0;9.542,-5.1569,0;2.6938,-.3125,0;7.5135,-.5754,0;4.2858,.5024,0;4.2859,-1.2297,0;8.8328,-1.085,0;7.004,-1.8947,0;8.7591,2.0677,0;2.6938,1.3169,0;7.9184,-1.4898,0;-.4327,-.2506,0;-.4337,1.2545,0;10.226,-3.4904,0;7.8483,-4.5431,0;.8677,-.9978,0;.868,2.0138,0;9.6179,-2.1142,0;7.2382,-3.1678,0;6.2746,1.1062,0;5.9403,.5262,0;8.4206,.0008,0;8.3501,.6665,0;6.4826,-.8607,0;7.0943,1.4705,0;9.0848,-5.3593,0;9.9992,-4.9544,0;9.7444,-5.6141,0;4.5358,.9354,0;8.7063,2.5649,0;

Duplicates CHEMBL5190960_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190960_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190960_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190960_s0.sdf

Formula	C₁₉H₁₉N₃O₄S₂
MW	417.5
InChIKey	NJTWUFUHTLFLRP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.459
PSA	136.22
MR	111.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.67064
PM7_Total_Energy_ev	-4682.80912
PM7_Electronic_Energy_ev	-38399.13924
PM7_Dipole_Debye	8.17006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	382.39
PM7_COSMO_Volue_cubic_ang	451.69
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.753387315652497
OPENEYE_Name	(1~{R},2~{S},4~{R})-~{N}-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(p-tolylsulfonyl)pyrrolidine-2-carboxamide
SMILES	c1ccc2c(c1)nc(s2)NC(=O)C3CC(CN3S(=O)(=O)c4ccc(cc4)C)O
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](C[C@H]1C(=O)Nc1nc2c(s1)cccc2)O
InChI	1/C19H19N3O4S2/c1-12-6-8-14(9-7-12)28(25,26)22-11-13(23)10-16(22)18(24)21-19-20-15-4-2-3-5-17(15)27-19/h2-9,13,16,23H,10-11H2,1H3,(H,20,21,24)/f/h21H
InChI_3D	1S/C19H19N3O4S2/c1-12-6-8-14(9-7-12)28(25,26)22-11-13(23)10-16(22)18(24)21-19-20-15-4-2-3-5-17(15)27-19/h2-9,13,16,23H,10-11H2,1H3,(H,20,21,24)/t13-,16+/m1/s1
AuxInfo	1/1/N:19,1,2,5,6,3,4,7,8,15,16,9,18,12,10,17,11,14,13,20,22,21,26,23,24,25,27,28/E:(6,7)(8,9)(25,26)/F:m/E:m/CRV:28.6/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;;s14s15;s15s16;s9;s10d13;s16s17;s13s14;d14;;;s18;s11s13;s12s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s22;s26;/rC:;0,1.0058,0;9.7289,-3.4364,0;8.1425,-4.1388,0;.868,-.4978,0;.868,1.5138,0;9.322,-2.5172,0;7.7355,-3.2196,0;9.1371,-4.2425,0;1.736,-.0012,0;1.736,1.0058,0;8.3232,-2.4042,0;3.2858,.5023,0;4.7858,-.3636,0;6.4293,.6307,0;8.016,.2945,0;6.5358,-.3635,0;7.3444,1.0375,0;9.542,-5.1569,0;2.6938,-.3125,0;7.5135,-.5754,0;4.2858,.5024,0;4.2859,-1.2297,0;8.8328,-1.085,0;7.004,-1.8947,0;8.7591,2.0677,0;2.6938,1.3169,0;7.9184,-1.4898,0;-.4327,-.2506,0;-.4337,1.2545,0;10.226,-3.4904,0;7.8483,-4.5431,0;.8677,-.9978,0;.868,2.0138,0;9.6179,-2.1142,0;7.2382,-3.1678,0;6.2746,1.1062,0;5.9403,.5262,0;8.4206,.0008,0;8.3501,.6665,0;6.4826,-.8607,0;7.0943,1.4705,0;9.0848,-5.3593,0;9.9992,-4.9544,0;9.7444,-5.6141,0;4.5358,.9354,0;8.7063,2.5649,0;
Duplicates	CHEMBL5190960_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190960_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190960_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190960_s0.sdf