CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188345 (102686)

Formula C₁₆H₁₃NO₃S₂

MW 331.4

InChIKey NTKWOUHXDKSPIX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

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 3.73

logP 4.0223

PSA 108.94

MR 92.7927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.92656

PM7_Total_Energy_ev -3565.66251

PM7_Electronic_Energy_ev -23357.92498

PM7_Dipole_Debye 4.18721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 338.24

PM7_COSMO_Volue_cubic_ang 370

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.356428752214629

OPENEYE_Name (5~{Z})-5-[[4-[2-(2-thienyl)ethoxy]phenyl]methylene]thiazolidine-2,4-dione

SMILES c1cc(sc1)CCOc2ccc(cc2)C=C3C(=O)NC(=O)S3

Canonical_SMILES O=C1NC(=O)/C(=C/c2ccc(cc2)OCCc2cccs2)/S1

InChI 1/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)/f/h17H

InChI_3D 1S/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)/b14-10-

AuxInfo 1/1/N:1,6,2,3,4,5,15,16,7,14,8,9,10,11,12,13,17,18,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;s11;;s8w11;s10;s15;s12s13;d12;d13;s9s16;s7s10;s11s13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;/rC:-6.5685,6.108,0;-2.4181,2.5445,0;-.7211,2.9059,0;-2.6274,3.5277,0;-.9305,3.8891,0;-5.7572,5.5207,0;-6.2587,7.0587,0;-1.466,2.2386,0;-1.8847,4.2049,0;-4.9465,6.1089,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.9953,5.8003,0;-3.0442,5.4916,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;-5.2583,7.0639,0;.5007,1.5426,0;-7.0439,5.9532,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.1035,3.6806,0;-.5581,4.2227,0;-5.7569,5.0207,0;-6.5535,7.4626,0;-1.6291,.9258,0;-3.841,6.2759,0;-4.1497,5.3247,0;-2.8898,5.9672,0;-3.1985,5.0161,0;1.2948,-.4048,0;

Duplicates ChEBI188345

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188345.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188345.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188345.sdf

Formula	C₁₆H₁₃NO₃S₂
MW	331.4
InChIKey	NTKWOUHXDKSPIX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
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	3.73
logP	4.0223
PSA	108.94
MR	92.7927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.92656
PM7_Total_Energy_ev	-3565.66251
PM7_Electronic_Energy_ev	-23357.92498
PM7_Dipole_Debye	4.18721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	338.24
PM7_COSMO_Volue_cubic_ang	370
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.356428752214629
OPENEYE_Name	(5~{Z})-5-[[4-[2-(2-thienyl)ethoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1cc(sc1)CCOc2ccc(cc2)C=C3C(=O)NC(=O)S3
Canonical_SMILES	O=C1NC(=O)/C(=C/c2ccc(cc2)OCCc2cccs2)/S1
InChI	1/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)/f/h17H
InChI_3D	1S/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)/b14-10-
AuxInfo	1/1/N:1,6,2,3,4,5,15,16,7,14,8,9,10,11,12,13,17,18,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;s11;;s8w11;s10;s15;s12s13;d12;d13;s9s16;s7s10;s11s13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;/rC:-6.5685,6.108,0;-2.4181,2.5445,0;-.7211,2.9059,0;-2.6274,3.5277,0;-.9305,3.8891,0;-5.7572,5.5207,0;-6.2587,7.0587,0;-1.466,2.2386,0;-1.8847,4.2049,0;-4.9465,6.1089,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.9953,5.8003,0;-3.0442,5.4916,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;-5.2583,7.0639,0;.5007,1.5426,0;-7.0439,5.9532,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.1035,3.6806,0;-.5581,4.2227,0;-5.7569,5.0207,0;-6.5535,7.4626,0;-1.6291,.9258,0;-3.841,6.2759,0;-4.1497,5.3247,0;-2.8898,5.9672,0;-3.1985,5.0161,0;1.2948,-.4048,0;
Duplicates	ChEBI188345
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188345.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188345.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188345.sdf