CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111064_s0 (12000)

Formula C₂₃H₂₇NO₃S

MW 397.53

InChIKey LHUSIXKOKHBCOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 4.8417

PSA 71.91

MR 118.687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.42227

PM7_Total_Energy_ev -4438.9311

PM7_Electronic_Energy_ev -39850.58351

PM7_Dipole_Debye 2.57396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 395.19

PM7_COSMO_Volue_cubic_ang 501.13

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.69125828430784

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

SMILES c1ccc(cc1)c2ccc(cc2)C3N(C(=O)C(S3)C)C(C(=O)OCC)C(C)C

Canonical_SMILES CCOC(=O)[C@H](N1C(=O)[C@@H](S[C@@H]1c1ccc(cc1)c1ccccc1)C)C(C)C

InChI 1/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3

InChI_3D 1S/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3/t16-,20+,22+/m0/s1

AuxInfo 1/0/N:18,19,20,17,21,1,2,3,4,5,6,7,8,9,23,16,10,11,12,22,13,15,14,24,25,26,27,28/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12;s13;s16;;;;s18;s14;s19s20s22;s13s15s22;d13;d14;s14s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:4.3288,6.163,0;4.8304,5.2979,0;3.3287,6.1669,0;4.3269,4.4279,0;2.8253,5.2969,0;3.3226,2.6924,0;1.8209,3.5614,0;2.8191,1.8223,0;1.3174,2.6914,0;3.3218,4.423,0;2.8209,3.5575,0;1.814,1.8174,0;;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;3.4144,-1.6253,0;1.5883,-.8097,0;.7786,-1.3965,0;1.0014,0,0;-.5889,-.8082,0;2.2946,.7718,0;3.311,-.6306,0;.5007,1.5426,0;4.5792,6.5958,0;5.3304,5.2981,0;3.0798,6.6006,0;4.5778,3.9954,0;2.3253,5.2989,0;3.8226,2.6926,0;1.572,3.995,0;3.0699,1.3898,0;.8174,2.6933,0;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;2.9171,-1.6769,0;3.9117,-1.5736,0;1.8817,-1.2145,0;.4851,-.9917,0;

Duplicates CHEMBL111064_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111064_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111064_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111064_s0.sdf

Formula	C₂₃H₂₇NO₃S
MW	397.53
InChIKey	LHUSIXKOKHBCOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	4.8417
PSA	71.91
MR	118.687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.42227
PM7_Total_Energy_ev	-4438.9311
PM7_Electronic_Energy_ev	-39850.58351
PM7_Dipole_Debye	2.57396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	395.19
PM7_COSMO_Volue_cubic_ang	501.13
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.69125828430784
OPENEYE_Name	ethyl (2~{R})-3-methyl-2-[(2~{R},5~{S})-5-methyl-4-oxo-2-(4-phenylphenyl)thiazolidin-3-yl]butanoate
SMILES	c1ccc(cc1)c2ccc(cc2)C3N(C(=O)C(S3)C)C(C(=O)OCC)C(C)C
Canonical_SMILES	CCOC(=O)[C@H](N1C(=O)[C@@H](S[C@@H]1c1ccc(cc1)c1ccccc1)C)C(C)C
InChI	1/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3
InChI_3D	1S/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3/t16-,20+,22+/m0/s1
AuxInfo	1/0/N:18,19,20,17,21,1,2,3,4,5,6,7,8,9,23,16,10,11,12,22,13,15,14,24,25,26,27,28/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12;s13;s16;;;;s18;s14;s19s20s22;s13s15s22;d13;d14;s14s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:4.3288,6.163,0;4.8304,5.2979,0;3.3287,6.1669,0;4.3269,4.4279,0;2.8253,5.2969,0;3.3226,2.6924,0;1.8209,3.5614,0;2.8191,1.8223,0;1.3174,2.6914,0;3.3218,4.423,0;2.8209,3.5575,0;1.814,1.8174,0;;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;3.4144,-1.6253,0;1.5883,-.8097,0;.7786,-1.3965,0;1.0014,0,0;-.5889,-.8082,0;2.2946,.7718,0;3.311,-.6306,0;.5007,1.5426,0;4.5792,6.5958,0;5.3304,5.2981,0;3.0798,6.6006,0;4.5778,3.9954,0;2.3253,5.2989,0;3.8226,2.6926,0;1.572,3.995,0;3.0699,1.3898,0;.8174,2.6933,0;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;2.9171,-1.6769,0;3.9117,-1.5736,0;1.8817,-1.2145,0;.4851,-.9917,0;
Duplicates	CHEMBL111064_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111064_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111064_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111064_s0.sdf