CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110444_s0 (11290)

Formula C₁₃H₁₅NO₄S₂

MW 313.39

InChIKey BSHDUMDXSRLRBI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.6772

PSA 141.94

MR 84.4618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.12361

PM7_Total_Energy_ev -3520.54619

PM7_Electronic_Energy_ev -24555.96034

PM7_Dipole_Debye 2.88094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 303.9

PM7_COSMO_Volue_cubic_ang 352.97

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.6547916169094816

OPENEYE_Name (2~{S},4~{R})-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)thiazolidine-4-carboxylic acid

SMILES c1ccc(c(c1)C2N(C(CS2)C(=O)O)C(=O)CCS)O

Canonical_SMILES SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O

InChI 1/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/f/h17H

InChI_3D 1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,9,5,11,6,8,10,7,14,17,16,15,18,20,19/E:(17,18)/F:1,2,3,4,12,13,9,5,11,6,8,10,7,14,17,16,18,15,20,19/rA:35cCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s9;s8;s12;s8s10s11;d7;d8;s6;s7;s9s10;s13;s1;s2;s3;s4;s9;s9;s10;s11;s12;s12;s13;s13;s17;s18;s20;/rC:1.8105,3.5525,0;2.8105,3.5574,0;1.3097,2.687,0;3.3148,2.6878,0;1.814,1.8174,0;2.8191,1.8134,0;-1.7124,-.3608,0;1.5883,-.8097,0;-.3065,.9519,0;1.3131,.9519,0;;2.5829,-.7063,0;3.5775,-.6029,0;1.0014,0,0;-2.0231,-1.3113,0;1.1805,-1.7228,0;3.3208,.9484,0;-2.3802,.3835,0;.5007,1.5426,0;4.5722,-.4995,0;1.5597,3.9851,0;3.0591,3.9912,0;.8097,2.6867,0;3.8148,2.6903,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;.0518,-.4973,0;2.6346,-1.2036,0;2.5312,-.209,0;3.6292,-1.1002,0;3.5258,-.1056,0;3.8208,.9494,0;-2.8695,.2804,0;4.8656,-.9044,0;

Duplicates CHEMBL110444_s0;CHEMBL309962

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110444_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110444_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110444_s0.sdf

Formula	C₁₃H₁₅NO₄S₂
MW	313.39
InChIKey	BSHDUMDXSRLRBI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.6772
PSA	141.94
MR	84.4618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.12361
PM7_Total_Energy_ev	-3520.54619
PM7_Electronic_Energy_ev	-24555.96034
PM7_Dipole_Debye	2.88094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	303.9
PM7_COSMO_Volue_cubic_ang	352.97
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.6547916169094816
OPENEYE_Name	(2~{S},4~{R})-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)thiazolidine-4-carboxylic acid
SMILES	c1ccc(c(c1)C2N(C(CS2)C(=O)O)C(=O)CCS)O
Canonical_SMILES	SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O
InChI	1/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/f/h17H
InChI_3D	1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,9,5,11,6,8,10,7,14,17,16,15,18,20,19/E:(17,18)/F:1,2,3,4,12,13,9,5,11,6,8,10,7,14,17,16,18,15,20,19/rA:35cCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s9;s8;s12;s8s10s11;d7;d8;s6;s7;s9s10;s13;s1;s2;s3;s4;s9;s9;s10;s11;s12;s12;s13;s13;s17;s18;s20;/rC:1.8105,3.5525,0;2.8105,3.5574,0;1.3097,2.687,0;3.3148,2.6878,0;1.814,1.8174,0;2.8191,1.8134,0;-1.7124,-.3608,0;1.5883,-.8097,0;-.3065,.9519,0;1.3131,.9519,0;;2.5829,-.7063,0;3.5775,-.6029,0;1.0014,0,0;-2.0231,-1.3113,0;1.1805,-1.7228,0;3.3208,.9484,0;-2.3802,.3835,0;.5007,1.5426,0;4.5722,-.4995,0;1.5597,3.9851,0;3.0591,3.9912,0;.8097,2.6867,0;3.8148,2.6903,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;.0518,-.4973,0;2.6346,-1.2036,0;2.5312,-.209,0;3.6292,-1.1002,0;3.5258,-.1056,0;3.8208,.9494,0;-2.8695,.2804,0;4.8656,-.9044,0;
Duplicates	CHEMBL110444_s0;CHEMBL309962
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110444_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110444_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110444_s0.sdf