CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109864_s0 (10629)

Formula C₁₉H₁₇NO₃S

MW 339.41

InChIKey DTWCLKZUSOJSOU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

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 3.24

logP 3.4557

PSA 80.7

MR 97.4497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.58476

PM7_Total_Energy_ev -3812.25294

PM7_Electronic_Energy_ev -27198.76501

PM7_Dipole_Debye 2.29901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 352.85

PM7_COSMO_Volue_cubic_ang 393.02

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.3966418385536032

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

SMILES c1ccc(cc1)CC2Cc3cc(ccc3O2)CC4C(=O)NC(=O)S4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)Cc1ccccc1

InChI 1/C19H17NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h1-8,15,17H,9-11H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H17NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h1-8,15,17H,9-11H2,(H,20,21,22)/t15-,17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,18,15,10,11,9,17,12,16,13,14,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;;s9;s13;s15;s11s16;s10s17;s13s14;d13;d14;s12s17;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s19;s19;s20;/rC:-9.9969,-3.1047,0;-10.1023,-2.1102,0;-9.0853,-3.5159,0;-9.2879,-1.521,0;-8.2709,-2.9267,0;-2.9267,-1.1651,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-8.3681,-1.9262,0;-2.8195,-.165,0;-4.6528,-.9801,0;;1.3131,.9519,0;-5.4646,.4328,0;-.3065,.9519,0;-6.1401,-.3143,0;-1.9057,.2411,0;-7.5579,-1.3401,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.6383,-1.1873,0;.5007,1.5426,0;-10.402,-3.3978,0;-10.559,-1.9066,0;-9.0348,-4.0133,0;-9.3407,-1.0238,0;-7.8152,-3.1323,0;-2.5219,-1.4587,0;-3.8972,-2.0749,0;-3.5759,.9196,0;-5.8685,.7275,0;-5.2137,.8653,0;-.5571,1.3846,0;-6.4739,.058,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.851,-.935,0;-7.2648,-1.7451,0;1.2948,-.4048,0;

Duplicates CHEMBL109864_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109864_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109864_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109864_s0.sdf

Formula	C₁₉H₁₇NO₃S
MW	339.41
InChIKey	DTWCLKZUSOJSOU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
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	3.24
logP	3.4557
PSA	80.7
MR	97.4497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.58476
PM7_Total_Energy_ev	-3812.25294
PM7_Electronic_Energy_ev	-27198.76501
PM7_Dipole_Debye	2.29901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	352.85
PM7_COSMO_Volue_cubic_ang	393.02
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.3966418385536032
OPENEYE_Name	(5~{S})-5-[[(2~{S})-2-benzyl-2,3-dihydrobenzofuran-5-yl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)CC2Cc3cc(ccc3O2)CC4C(=O)NC(=O)S4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)C[C@@H](O2)Cc1ccccc1
InChI	1/C19H17NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h1-8,15,17H,9-11H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H17NO3S/c21-18-17(24-19(22)20-18)10-13-6-7-16-14(8-13)11-15(23-16)9-12-4-2-1-3-5-12/h1-8,15,17H,9-11H2,(H,20,21,22)/t15-,17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,18,15,10,11,9,17,12,16,13,14,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;;s9;s13;s15;s11s16;s10s17;s13s14;d13;d14;s12s17;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s19;s19;s20;/rC:-9.9969,-3.1047,0;-10.1023,-2.1102,0;-9.0853,-3.5159,0;-9.2879,-1.521,0;-8.2709,-2.9267,0;-2.9267,-1.1651,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-8.3681,-1.9262,0;-2.8195,-.165,0;-4.6528,-.9801,0;;1.3131,.9519,0;-5.4646,.4328,0;-.3065,.9519,0;-6.1401,-.3143,0;-1.9057,.2411,0;-7.5579,-1.3401,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.6383,-1.1873,0;.5007,1.5426,0;-10.402,-3.3978,0;-10.559,-1.9066,0;-9.0348,-4.0133,0;-9.3407,-1.0238,0;-7.8152,-3.1323,0;-2.5219,-1.4587,0;-3.8972,-2.0749,0;-3.5759,.9196,0;-5.8685,.7275,0;-5.2137,.8653,0;-.5571,1.3846,0;-6.4739,.058,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.851,-.935,0;-7.2648,-1.7451,0;1.2948,-.4048,0;
Duplicates	CHEMBL109864_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109864_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109864_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109864_s0.sdf