CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108694_s0 (9312)

Formula C₁₈H₁₅NO₃S

MW 325.38

InChIKey XZYBLALYWOKCCB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 3.16

logP 3.5857

PSA 80.7

MR 92.6427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.95076

PM7_Total_Energy_ev -3662.22493

PM7_Electronic_Energy_ev -25516.35406

PM7_Dipole_Debye 2.35373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 333.46

PM7_COSMO_Volue_cubic_ang 371.62

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.4033992897006597

OPENEYE_Name (5~{S})-5-[[(2~{R})-2-phenyl-2,3-dihydrobenzofuran-5-yl]methyl]thiazolidine-2,4-dione

SMILES c1ccc(cc1)C2Cc3cc(ccc3O2)CC4C(=O)NC(=O)S4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)c1ccccc1

InChI 1/C18H15NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h1-8,15-16H,9-10H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H15NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h1-8,15-16H,9-10H2,(H,19,20,21)/t15-,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,15,11,9,10,12,16,17,13,14,19,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;s10;s9s15;s13;s11s17;s13s14;d13;d14;s12s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s19;/rC:-8.5791,-2.0789,0;-8.6845,-1.0844,0;-7.6675,-2.4901,0;-7.8701,-.4952,0;-6.8531,-1.9009,0;-2.9267,-1.1651,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-6.9503,-.9004,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6528,-.9801,0;;1.3131,.9519,0;-5.4646,.4328,0;-6.1401,-.3143,0;-.3065,.9519,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.6383,-1.1873,0;.5007,1.5426,0;-8.9842,-2.372,0;-9.1412,-.8808,0;-7.6169,-2.9875,0;-7.9228,.002,0;-6.3973,-2.1065,0;-2.5219,-1.4587,0;-3.8972,-2.0749,0;-3.5759,.9196,0;-5.8685,.7275,0;-5.2137,.8653,0;-6.4739,.058,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;

Duplicates CHEMBL108694_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108694_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108694_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108694_s0.sdf

Formula	C₁₈H₁₅NO₃S
MW	325.38
InChIKey	XZYBLALYWOKCCB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	3.16
logP	3.5857
PSA	80.7
MR	92.6427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.95076
PM7_Total_Energy_ev	-3662.22493
PM7_Electronic_Energy_ev	-25516.35406
PM7_Dipole_Debye	2.35373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	333.46
PM7_COSMO_Volue_cubic_ang	371.62
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.4033992897006597
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-phenyl-2,3-dihydrobenzofuran-5-yl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)C2Cc3cc(ccc3O2)CC4C(=O)NC(=O)S4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)c1ccccc1
InChI	1/C18H15NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h1-8,15-16H,9-10H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H15NO3S/c20-17-16(23-18(21)19-17)9-11-6-7-14-13(8-11)10-15(22-14)12-4-2-1-3-5-12/h1-8,15-16H,9-10H2,(H,19,20,21)/t15-,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,15,11,9,10,12,16,17,13,14,19,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;s10;s9s15;s13;s11s17;s13s14;d13;d14;s12s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s19;/rC:-8.5791,-2.0789,0;-8.6845,-1.0844,0;-7.6675,-2.4901,0;-7.8701,-.4952,0;-6.8531,-1.9009,0;-2.9267,-1.1651,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-6.9503,-.9004,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6528,-.9801,0;;1.3131,.9519,0;-5.4646,.4328,0;-6.1401,-.3143,0;-.3065,.9519,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.6383,-1.1873,0;.5007,1.5426,0;-8.9842,-2.372,0;-9.1412,-.8808,0;-7.6169,-2.9875,0;-7.9228,.002,0;-6.3973,-2.1065,0;-2.5219,-1.4587,0;-3.8972,-2.0749,0;-3.5759,.9196,0;-5.8685,.7275,0;-5.2137,.8653,0;-6.4739,.058,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;
Duplicates	CHEMBL108694_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108694_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108694_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108694_s0.sdf