CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111510_s0 (12543)

Formula C₁₈H₂₅NO₅S

MW 367.46

InChIKey OHLFHIOUEVQOOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.8889

PSA 101.37

MR 101.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.73724

PM7_Total_Energy_ev -4388.09458

PM7_Electronic_Energy_ev -37228.42631

PM7_Dipole_Debye 1.47152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 353.21

PM7_COSMO_Volue_cubic_ang 445.51

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.9552958369417297

OPENEYE_Name ethyl (2~{R})-2-[(2~{R},5~{S})-2-(2-hydroxy-3-methoxy-phenyl)-5-methyl-4-oxo-thiazolidin-3-yl]-3-methyl-butanoate

SMILES c1cc(c(c(c1)OC)O)C2N(C(=O)C(S2)C)C(C(=O)OCC)C(C)C

Canonical_SMILES CCOC(=O)[C@H](N1C(=O)[C@@H](S[C@@H]1c1cccc(c1O)OC)C)C(C)C

InChI 1/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3

InChI_3D 1S/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3/t11-,14+,17+/m0/s1

AuxInfo 1/0/N:12,13,14,11,15,16,1,2,3,18,10,4,5,17,6,7,9,8,19,22,20,21,23,24,25/E:(2,3)/rA:50cCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s7;s10;;;;;s12;s8;s13s14s17;s7s9s17;d7;d8;s6;s5s15;s8s16;s9s10;s1;s2;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;/rC:3.6957,3.3281,0;3.1948,2.4626,0;3.2017,4.1976,0;2.1896,2.4666,0;2.1965,4.2015,0;1.6854,3.3361,0;;2.3979,-.2228,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;3.5178,-2.6199,0;1.3654,-2.2062,0;-.0311,-1.9834,0;2.2085,5.9336,0;3.4144,-1.6253,0;1.5883,-.8097,0;.7786,-1.3965,0;1.0014,0,0;-.5889,-.8082,0;2.2946,.7718,0;.6854,3.34,0;1.7025,5.071,0;3.311,-.6306,0;.5007,1.5426,0;4.1957,3.3261,0;3.4437,2.0289,0;3.454,4.6292,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;4.0151,-2.5682,0;3.0205,-2.6716,0;3.5695,-3.1172,0;.9606,-2.4997,0;1.7703,-1.9128,0;1.6589,-2.6111,0;-.3245,-1.5786,0;.2623,-2.3883,0;-.436,-2.2768,0;2.6397,5.6806,0;1.7772,6.1865,0;2.4614,6.3648,0;2.9171,-1.6769,0;3.9117,-1.5736,0;1.8817,-1.2145,0;.4851,-.9917,0;.4371,3.774,0;

Duplicates CHEMBL111510_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111510_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111510_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111510_s0.sdf

Formula	C₁₈H₂₅NO₅S
MW	367.46
InChIKey	OHLFHIOUEVQOOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.8889
PSA	101.37
MR	101.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.73724
PM7_Total_Energy_ev	-4388.09458
PM7_Electronic_Energy_ev	-37228.42631
PM7_Dipole_Debye	1.47152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	353.21
PM7_COSMO_Volue_cubic_ang	445.51
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.9552958369417297
OPENEYE_Name	ethyl (2~{R})-2-[(2~{R},5~{S})-2-(2-hydroxy-3-methoxy-phenyl)-5-methyl-4-oxo-thiazolidin-3-yl]-3-methyl-butanoate
SMILES	c1cc(c(c(c1)OC)O)C2N(C(=O)C(S2)C)C(C(=O)OCC)C(C)C
Canonical_SMILES	CCOC(=O)[C@H](N1C(=O)[C@@H](S[C@@H]1c1cccc(c1O)OC)C)C(C)C
InChI	1/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3
InChI_3D	1S/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3/t11-,14+,17+/m0/s1
AuxInfo	1/0/N:12,13,14,11,15,16,1,2,3,18,10,4,5,17,6,7,9,8,19,22,20,21,23,24,25/E:(2,3)/rA:50cCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s7;s10;;;;;s12;s8;s13s14s17;s7s9s17;d7;d8;s6;s5s15;s8s16;s9s10;s1;s2;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;/rC:3.6957,3.3281,0;3.1948,2.4626,0;3.2017,4.1976,0;2.1896,2.4666,0;2.1965,4.2015,0;1.6854,3.3361,0;;2.3979,-.2228,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;3.5178,-2.6199,0;1.3654,-2.2062,0;-.0311,-1.9834,0;2.2085,5.9336,0;3.4144,-1.6253,0;1.5883,-.8097,0;.7786,-1.3965,0;1.0014,0,0;-.5889,-.8082,0;2.2946,.7718,0;.6854,3.34,0;1.7025,5.071,0;3.311,-.6306,0;.5007,1.5426,0;4.1957,3.3261,0;3.4437,2.0289,0;3.454,4.6292,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;4.0151,-2.5682,0;3.0205,-2.6716,0;3.5695,-3.1172,0;.9606,-2.4997,0;1.7703,-1.9128,0;1.6589,-2.6111,0;-.3245,-1.5786,0;.2623,-2.3883,0;-.436,-2.2768,0;2.6397,5.6806,0;1.7772,6.1865,0;2.4614,6.3648,0;2.9171,-1.6769,0;3.9117,-1.5736,0;1.8817,-1.2145,0;.4851,-.9917,0;.4371,3.774,0;
Duplicates	CHEMBL111510_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111510_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111510_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111510_s0.sdf