CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189247_s0 (2531310)

Formula C₂₃H₂₃N₃O₂S₂

MW 437.57

InChIKey CAKKSDWXHWGIJJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.1303

PSA 115.84

MR 126.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.93641

PM7_Total_Energy_ev -4637.59194

PM7_Electronic_Energy_ev -41694.86946

PM7_Dipole_Debye 3.77288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 411.18

PM7_COSMO_Volue_cubic_ang 530.2

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.190030465058443

OPENEYE_Name 3-[(2~{S})-4-oxo-3-thiazol-2-yl-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4nccs4

Canonical_SMILES O=C1CS[C@H](N1c1nccs1)c1cccc(c1)C(=O)NCCCCc1ccccc1

InChI 1/C23H23N3O2S2/c27-20-16-30-22(26(20)23-25-13-14-29-23)19-11-6-10-18(15-19)21(28)24-12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,13-15,22H,4-5,9,12,16H2,(H,24,28)/f/h24H

InChI_3D 1S/C23H23N3O2S2/c27-20-16-30-22(26(20)23-25-13-14-29-23)19-11-6-10-18(15-19)21(28)24-12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,13-15,22H,4-5,9,12,16H2,(H,24,28)/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,21,22,4,7,8,20,5,6,23,10,11,9,18,14,12,13,16,17,19,15,26,24,25,27,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d10;s5d9;d6s9;d7s8;;;s12;s16;s13;s14;s20;s21;s22;s10d15;s15s16s19;s17s23;d16;d17;s11s15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:13.5493,1.9741,0;13.2405,1.023,0;12.8843,2.721,0;4.1073,-1.7802,0;5.0851,-1.5707,0;3.4356,-1.0324,0;12.2567,.8166,0;11.9005,2.5146,0;4.7263,.127,0;;-.3065,.9519,0;5.3981,-.6208,0;3.7417,-.075,0;11.5817,1.5614,0;1.3131,.9519,0;2.5742,2.212,0;6.3767,-.4155,0;3.5742,2.2091,0;3.0734,.6689,0;10.603,1.356,0;9.6244,1.1507,0;8.6457,.9454,0;7.667,.74,0;1.0014,0,0;2.2646,1.2597,0;6.6883,.5347,0;1.9876,3.0219,0;7.0439,-1.1604,0;.5007,1.5426,0;3.8864,1.2589,0;14.0387,2.0768,0;13.5747,.651,0;13.0407,3.1959,0;3.9529,-2.2558,0;5.4193,-1.9426,0;2.9467,-1.1373,0;12.1024,.341,0;11.568,2.8881,0;4.8828,.6019,0;-.2944,-.4041,0;-.7821,1.1062,0;3.5224,2.7065,0;4.0632,2.3137,0;2.7382,.2979,0;10.7057,.8667,0;10.5004,1.8454,0;9.727,.6614,0;9.5217,1.64,0;8.7483,.456,0;8.543,1.4347,0;7.7696,.2507,0;7.5643,1.2294,0;6.3547,.9072,0;

Duplicates CHEMBL5189247_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189247_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189247_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189247_s0.sdf

Formula	C₂₃H₂₃N₃O₂S₂
MW	437.57
InChIKey	CAKKSDWXHWGIJJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.1303
PSA	115.84
MR	126.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.93641
PM7_Total_Energy_ev	-4637.59194
PM7_Electronic_Energy_ev	-41694.86946
PM7_Dipole_Debye	3.77288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	411.18
PM7_COSMO_Volue_cubic_ang	530.2
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.190030465058443
OPENEYE_Name	3-[(2~{S})-4-oxo-3-thiazol-2-yl-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4nccs4
Canonical_SMILES	O=C1CS[C@H](N1c1nccs1)c1cccc(c1)C(=O)NCCCCc1ccccc1
InChI	1/C23H23N3O2S2/c27-20-16-30-22(26(20)23-25-13-14-29-23)19-11-6-10-18(15-19)21(28)24-12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,13-15,22H,4-5,9,12,16H2,(H,24,28)/f/h24H
InChI_3D	1S/C23H23N3O2S2/c27-20-16-30-22(26(20)23-25-13-14-29-23)19-11-6-10-18(15-19)21(28)24-12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,13-15,22H,4-5,9,12,16H2,(H,24,28)/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,21,22,4,7,8,20,5,6,23,10,11,9,18,14,12,13,16,17,19,15,26,24,25,27,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d10;s5d9;d6s9;d7s8;;;s12;s16;s13;s14;s20;s21;s22;s10d15;s15s16s19;s17s23;d16;d17;s11s15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:13.5493,1.9741,0;13.2405,1.023,0;12.8843,2.721,0;4.1073,-1.7802,0;5.0851,-1.5707,0;3.4356,-1.0324,0;12.2567,.8166,0;11.9005,2.5146,0;4.7263,.127,0;;-.3065,.9519,0;5.3981,-.6208,0;3.7417,-.075,0;11.5817,1.5614,0;1.3131,.9519,0;2.5742,2.212,0;6.3767,-.4155,0;3.5742,2.2091,0;3.0734,.6689,0;10.603,1.356,0;9.6244,1.1507,0;8.6457,.9454,0;7.667,.74,0;1.0014,0,0;2.2646,1.2597,0;6.6883,.5347,0;1.9876,3.0219,0;7.0439,-1.1604,0;.5007,1.5426,0;3.8864,1.2589,0;14.0387,2.0768,0;13.5747,.651,0;13.0407,3.1959,0;3.9529,-2.2558,0;5.4193,-1.9426,0;2.9467,-1.1373,0;12.1024,.341,0;11.568,2.8881,0;4.8828,.6019,0;-.2944,-.4041,0;-.7821,1.1062,0;3.5224,2.7065,0;4.0632,2.3137,0;2.7382,.2979,0;10.7057,.8667,0;10.5004,1.8454,0;9.727,.6614,0;9.5217,1.64,0;8.7483,.456,0;8.543,1.4347,0;7.7696,.2507,0;7.5643,1.2294,0;6.3547,.9072,0;
Duplicates	CHEMBL5189247_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189247_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189247_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189247_s0.sdf