CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108138_s0_t1 (8700)

Formula C₂₁H₂₁N₂O₈S

MW 461.47

InChIKey ZQHLVBFQXDCKIC-MUOKGTCANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.4371

PSA 167.42

MR 122.826

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.43745

PM7_Total_Energy_ev -5773.10663

PM7_Electronic_Energy_ev -49750.60316

PM7_Dipole_Debye 13.48695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.322

PM7_LUMO_Energy_ev 1.222

PM7_COSMO_Area_square_ang 414.55

PM7_COSMO_Volue_cubic_ang 511.93

PM7_Electron_Affinity_ev -1.222

PM7_Ionization_Energy_ev 5.322

PM7_Energy_Gap_ev 6.544

PM7_Global_Hardness_ev 3.272

PM7_Global_Softness_ev 0.3056234718826406

PM7_Chemical_Potential_ev -2.05

PM7_Electronigativity_ev 2.05

PM7_Back_Donation_Energy_ev -0.818

PM7_Electrophilicity_ev 0.6421913202933985

OPENEYE_Name (2~{R})-2-[(2~{R},5~{S})-2-(4-hydroxy-3,5-dimethoxy-phenyl)-5-methyl-4-oxo-thiazolidin-3-yl]-3-(4-nitrophenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])N2C(=O)C(SC2c3cc(c(c(c3)OC)O)OC)C)N(=O)=O

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H]1S[C@H](C(=O)N1[C@@H](C(=O)O)Cc1ccc(cc1)N(=O)=O)C

InChI 1/C21H22N2O8S/c1-11-19(25)22(15(21(26)27)8-12-4-6-14(7-5-12)23(28)29)20(32-11)13-9-16(30-2)18(24)17(10-13)31-3/h4-7,9-11,15,20,24H,8H2,1-3H3,(H,26,27)/p-1/fC21H21N2O8S/q-1

InChI_3D 1S/C21H22N2O8S/c1-11-19(25)22(15(21(26)27)8-12-4-6-14(7-5-12)23(28)29)20(32-11)13-9-16(30-2)18(24)17(10-13)31-3/h4-7,9-11,15,20,24H,8H2,1-3H3,(H,26,27)/t11-,15+,20+/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,20,5,6,16,8,7,9,21,10,11,12,13,15,14,22,23,28,25,26,29,24,27,30,31,32/E:(2,3)(4,5)(6,7)(9,10)(16,17)(26,27)(28,29)(30,31)/F:m/E:m/CRV:23.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;;s7;s13;s16;;;s8;s14s20;s13s15s21;s9;d23;d13;d14;d23;s12;s14;s10s18;s11s19;s15s16;s1;s2;s3;s4;s5;s6;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s28;/rC:2.7917,-3.9483,0;4.1965,-2.9301,0;3.3816,-4.7622,0;4.7864,-3.744,0;2.814,1.8135,0;1.3123,2.6825,0;1.814,1.8174,0;3.2021,-3.0363,0;4.3819,-4.6641,0;3.3175,2.6835,0;1.8158,3.5525,0;2.8209,3.5575,0;;1.2187,-2.0038,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;4.814,1.8116,0;1.8124,5.2846,0;2.6153,-2.2266,0;2.0284,-1.417,0;1.0014,0,0;4.9688,-5.4738,0;4.561,-6.3869,0;-.5889,-.8082,0;1.3221,-2.9985,0;5.9634,-5.3704,0;3.3218,4.423,0;.3056,-1.596,0;4.3175,2.6796,0;1.3141,4.4176,0;.5007,1.5426,0;2.2943,-3.9992,0;4.3997,-2.4732,0;3.1764,-5.2181,0;5.2836,-3.6908,0;3.0629,1.3799,0;.8123,2.6823,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;4.38,1.5633,0;5.248,2.0599,0;5.0623,1.3776,0;2.2459,5.0354,0;1.3789,5.5338,0;2.0616,5.7181,0;3.0201,-1.9332,0;2.2104,-2.5201,0;2.4332,-1.1235,0;3.8218,4.4225,0;

Duplicates CHEMBL108138_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108138_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108138_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108138_s0_t1.sdf

Formula	C₂₁H₂₁N₂O₈S
MW	461.47
InChIKey	ZQHLVBFQXDCKIC-MUOKGTCANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.4371
PSA	167.42
MR	122.826
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.43745
PM7_Total_Energy_ev	-5773.10663
PM7_Electronic_Energy_ev	-49750.60316
PM7_Dipole_Debye	13.48695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.322
PM7_LUMO_Energy_ev	1.222
PM7_COSMO_Area_square_ang	414.55
PM7_COSMO_Volue_cubic_ang	511.93
PM7_Electron_Affinity_ev	-1.222
PM7_Ionization_Energy_ev	5.322
PM7_Energy_Gap_ev	6.544
PM7_Global_Hardness_ev	3.272
PM7_Global_Softness_ev	0.3056234718826406
PM7_Chemical_Potential_ev	-2.05
PM7_Electronigativity_ev	2.05
PM7_Back_Donation_Energy_ev	-0.818
PM7_Electrophilicity_ev	0.6421913202933985
OPENEYE_Name	(2~{R})-2-[(2~{R},5~{S})-2-(4-hydroxy-3,5-dimethoxy-phenyl)-5-methyl-4-oxo-thiazolidin-3-yl]-3-(4-nitrophenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])N2C(=O)C(SC2c3cc(c(c(c3)OC)O)OC)C)N(=O)=O
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H]1S[C@H](C(=O)N1[C@@H](C(=O)O)Cc1ccc(cc1)N(=O)=O)C
InChI	1/C21H22N2O8S/c1-11-19(25)22(15(21(26)27)8-12-4-6-14(7-5-12)23(28)29)20(32-11)13-9-16(30-2)18(24)17(10-13)31-3/h4-7,9-11,15,20,24H,8H2,1-3H3,(H,26,27)/p-1/fC21H21N2O8S/q-1
InChI_3D	1S/C21H22N2O8S/c1-11-19(25)22(15(21(26)27)8-12-4-6-14(7-5-12)23(28)29)20(32-11)13-9-16(30-2)18(24)17(10-13)31-3/h4-7,9-11,15,20,24H,8H2,1-3H3,(H,26,27)/t11-,15+,20+/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,20,5,6,16,8,7,9,21,10,11,12,13,15,14,22,23,28,25,26,29,24,27,30,31,32/E:(2,3)(4,5)(6,7)(9,10)(16,17)(26,27)(28,29)(30,31)/F:m/E:m/CRV:23.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;;s7;s13;s16;;;s8;s14s20;s13s15s21;s9;d23;d13;d14;d23;s12;s14;s10s18;s11s19;s15s16;s1;s2;s3;s4;s5;s6;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s28;/rC:2.7917,-3.9483,0;4.1965,-2.9301,0;3.3816,-4.7622,0;4.7864,-3.744,0;2.814,1.8135,0;1.3123,2.6825,0;1.814,1.8174,0;3.2021,-3.0363,0;4.3819,-4.6641,0;3.3175,2.6835,0;1.8158,3.5525,0;2.8209,3.5575,0;;1.2187,-2.0038,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;4.814,1.8116,0;1.8124,5.2846,0;2.6153,-2.2266,0;2.0284,-1.417,0;1.0014,0,0;4.9688,-5.4738,0;4.561,-6.3869,0;-.5889,-.8082,0;1.3221,-2.9985,0;5.9634,-5.3704,0;3.3218,4.423,0;.3056,-1.596,0;4.3175,2.6796,0;1.3141,4.4176,0;.5007,1.5426,0;2.2943,-3.9992,0;4.3997,-2.4732,0;3.1764,-5.2181,0;5.2836,-3.6908,0;3.0629,1.3799,0;.8123,2.6823,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;4.38,1.5633,0;5.248,2.0599,0;5.0623,1.3776,0;2.2459,5.0354,0;1.3789,5.5338,0;2.0616,5.7181,0;3.0201,-1.9332,0;2.2104,-2.5201,0;2.4332,-1.1235,0;3.8218,4.4225,0;
Duplicates	CHEMBL108138_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108138_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108138_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108138_s0_t1.sdf