CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196428_s0 (2539218)

Formula C₂₃H₁₉NO₃S

MW 389.47

InChIKey UAQPUEOESXIINP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.1555

PSA 80.7

MR 115.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.79077

PM7_Total_Energy_ev -4330.09071

PM7_Electronic_Energy_ev -31852.10186

PM7_Dipole_Debye 3.12782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 412.37

PM7_COSMO_Volue_cubic_ang 458.21

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.3958524512884978

OPENEYE_Name (5~{S})-5-[[4-[(4-phenylphenyl)methoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)CC4C(=O)NC(=O)S4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCc1ccc(cc1)c1ccccc1

InChI 1/C23H19NO3S/c25-22-21(28-23(26)24-22)14-16-8-12-20(13-9-16)27-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13,21H,14-15H2,(H,24,25,26)/f/h24H

InChI_3D 1S/C23H19NO3S/c25-22-21(28-23(26)24-22)14-16-8-12-20(13-9-16)27-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13,21H,14-15H2,(H,24,25,26)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,11,6,7,12,13,22,23,16,17,14,15,18,21,19,20,24,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;s19;s16s21;s17;s19s20;d19;d20;s18s23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s22;s23;s23;s24;/rC:-6.3086,-8.3696,0;-7.119,-7.7837,0;-5.3936,-7.9661,0;-7.0133,-6.7841,0;-5.2879,-6.9665,0;-6.8024,-4.79,0;-5.0771,-4.9724,0;-6.6967,-3.7903,0;-4.9714,-3.9728,0;-2.9217,-1.1598,0;-3.6264,.4256,0;-3.8403,-1.5681,0;-4.545,.0173,0;-6.0972,-6.3704,0;-5.9921,-5.3759,0;-2.8195,-.165,0;-5.7807,-3.3767,0;-4.6566,-.9816,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-5.6755,-2.3822,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5704,-1.3878,0;.5007,1.5426,0;-6.3612,-8.8669,0;-7.5756,-7.9874,0;-4.9897,-8.2608,0;-7.4185,-6.4911,0;-4.8304,-6.7648,0;-7.259,-4.9937,0;-4.6732,-5.2671,0;-7.1019,-3.4974,0;-4.5139,-3.771,0;-2.517,-1.4534,0;-3.5731,.9228,0;-3.8914,-2.0655,0;-4.9484,.3127,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;-6.1727,-2.3296,0;-5.1783,-2.4348,0;1.2948,-.4048,0;

Duplicates CHEMBL5196428_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196428_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196428_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196428_s0.sdf

Formula	C₂₃H₁₉NO₃S
MW	389.47
InChIKey	UAQPUEOESXIINP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.1555
PSA	80.7
MR	115.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.79077
PM7_Total_Energy_ev	-4330.09071
PM7_Electronic_Energy_ev	-31852.10186
PM7_Dipole_Debye	3.12782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	412.37
PM7_COSMO_Volue_cubic_ang	458.21
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.3958524512884978
OPENEYE_Name	(5~{S})-5-[[4-[(4-phenylphenyl)methoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)CC4C(=O)NC(=O)S4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCc1ccc(cc1)c1ccccc1
InChI	1/C23H19NO3S/c25-22-21(28-23(26)24-22)14-16-8-12-20(13-9-16)27-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13,21H,14-15H2,(H,24,25,26)/f/h24H
InChI_3D	1S/C23H19NO3S/c25-22-21(28-23(26)24-22)14-16-8-12-20(13-9-16)27-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13,21H,14-15H2,(H,24,25,26)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,11,6,7,12,13,22,23,16,17,14,15,18,21,19,20,24,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;s19;s16s21;s17;s19s20;d19;d20;s18s23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s22;s23;s23;s24;/rC:-6.3086,-8.3696,0;-7.119,-7.7837,0;-5.3936,-7.9661,0;-7.0133,-6.7841,0;-5.2879,-6.9665,0;-6.8024,-4.79,0;-5.0771,-4.9724,0;-6.6967,-3.7903,0;-4.9714,-3.9728,0;-2.9217,-1.1598,0;-3.6264,.4256,0;-3.8403,-1.5681,0;-4.545,.0173,0;-6.0972,-6.3704,0;-5.9921,-5.3759,0;-2.8195,-.165,0;-5.7807,-3.3767,0;-4.6566,-.9816,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-5.6755,-2.3822,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5704,-1.3878,0;.5007,1.5426,0;-6.3612,-8.8669,0;-7.5756,-7.9874,0;-4.9897,-8.2608,0;-7.4185,-6.4911,0;-4.8304,-6.7648,0;-7.259,-4.9937,0;-4.6732,-5.2671,0;-7.1019,-3.4974,0;-4.5139,-3.771,0;-2.517,-1.4534,0;-3.5731,.9228,0;-3.8914,-2.0655,0;-4.9484,.3127,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;-6.1727,-2.3296,0;-5.1783,-2.4348,0;1.2948,-.4048,0;
Duplicates	CHEMBL5196428_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196428_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196428_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196428_s0.sdf