CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188273_p0 (2530240)

Formula C₁₉H₁₅N₃O₄S₂

MW 413.47

InChIKey IYFRDUNINQHJAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.0921

PSA 149.54

MR 114.821

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.16109

PM7_Total_Energy_ev -4627.96586

PM7_Electronic_Energy_ev -35435.20615

PM7_Dipole_Debye 8.23793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -2.01

PM7_COSMO_Area_square_ang 387.88

PM7_COSMO_Volue_cubic_ang 447

PM7_Electron_Affinity_ev 2.01

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -5.4845

PM7_Electronigativity_ev 5.4845

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 4.32864300618794

OPENEYE_Name (2~{E},5~{Z})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-5-(thiazol-2-ylmethylene)thiazolidin-4-one

SMILES c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4nccs4)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2nccs2)/C1=O

InChI 1/C19H15N3O4S2/c1-11-8-17(24)26-14-9-12(2-3-13(11)14)21-19-22(5-6-23)18(25)15(28-19)10-16-20-4-7-27-16/h2-4,7-10,23H,5-6H2,1H3

InChI_3D 1S/C19H15N3O4S2/c1-11-8-17(24)26-14-9-12(2-3-13(11)14)21-19-22(5-6-23)18(25)15(28-19)10-16-20-4-7-27-16/h2-4,7-10,23H,5-6H2,1H3/b15-10-,21-19+

AuxInfo 1/0/N:17,2,1,4,18,19,5,10,3,16,11,7,6,8,12,9,14,13,15,20,21,22,26,24,23,25,27,28/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;;;s6d10;;s12;s10;;s9w12;s11;;s18;s4d9;s7w15;s13s15s18;d13;d14;s8s14;s19;s5s9;s12s15;s1;s2;s3;s4;s5;s10;s16;s17;s17;s17;s18;s18;s19;s19;s26;/rC:-.4892,5.8998,0;.5056,5.7921,0;.3179,4.0572,0;;-.3065,.9519,0;-1.085,5.0967,0;.9091,4.8709,0;-.6823,4.1738,0;1.3131,.9519,0;-2.6799,4.4007,0;-2.0802,5.2088,0;2.4738,2.2375,0;3.3891,2.6403,0;-2.2771,3.4778,0;2.3072,3.8485,0;2.2646,1.2597,0;-2.4789,6.1259,0;4.0312,4.3034,0;4.7763,4.9704,0;1.0014,0,0;1.9033,4.7633,0;3.2861,3.6364,0;4.2536,2.1376,0;-2.8716,2.6737,0;-1.2745,3.3629,0;5.5213,5.6374,0;.5007,1.5426,0;1.8032,2.9797,0;-.6896,6.3579,0;.8013,6.1952,0;.5186,3.5993,0;-.2944,-.4041,0;-.7821,1.1062,0;-3.1767,4.4573,0;2.6357,.9246,0;-2.9375,5.9265,0;-2.0204,6.3252,0;-2.6783,6.5844,0;4.3647,3.9309,0;3.6977,4.6759,0;5.1098,4.5979,0;4.4427,5.3429,0;5.9964,5.4815,0;

Duplicates CHEMBL5188273_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188273_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188273_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188273_p0.sdf

Formula	C₁₉H₁₅N₃O₄S₂
MW	413.47
InChIKey	IYFRDUNINQHJAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.0921
PSA	149.54
MR	114.821
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.16109
PM7_Total_Energy_ev	-4627.96586
PM7_Electronic_Energy_ev	-35435.20615
PM7_Dipole_Debye	8.23793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-2.01
PM7_COSMO_Area_square_ang	387.88
PM7_COSMO_Volue_cubic_ang	447
PM7_Electron_Affinity_ev	2.01
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-5.4845
PM7_Electronigativity_ev	5.4845
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	4.32864300618794
OPENEYE_Name	(2~{E},5~{Z})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-5-(thiazol-2-ylmethylene)thiazolidin-4-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4nccs4)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2nccs2)/C1=O
InChI	1/C19H15N3O4S2/c1-11-8-17(24)26-14-9-12(2-3-13(11)14)21-19-22(5-6-23)18(25)15(28-19)10-16-20-4-7-27-16/h2-4,7-10,23H,5-6H2,1H3
InChI_3D	1S/C19H15N3O4S2/c1-11-8-17(24)26-14-9-12(2-3-13(11)14)21-19-22(5-6-23)18(25)15(28-19)10-16-20-4-7-27-16/h2-4,7-10,23H,5-6H2,1H3/b15-10-,21-19+
AuxInfo	1/0/N:17,2,1,4,18,19,5,10,3,16,11,7,6,8,12,9,14,13,15,20,21,22,26,24,23,25,27,28/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;;;s6d10;;s12;s10;;s9w12;s11;;s18;s4d9;s7w15;s13s15s18;d13;d14;s8s14;s19;s5s9;s12s15;s1;s2;s3;s4;s5;s10;s16;s17;s17;s17;s18;s18;s19;s19;s26;/rC:-.4892,5.8998,0;.5056,5.7921,0;.3179,4.0572,0;;-.3065,.9519,0;-1.085,5.0967,0;.9091,4.8709,0;-.6823,4.1738,0;1.3131,.9519,0;-2.6799,4.4007,0;-2.0802,5.2088,0;2.4738,2.2375,0;3.3891,2.6403,0;-2.2771,3.4778,0;2.3072,3.8485,0;2.2646,1.2597,0;-2.4789,6.1259,0;4.0312,4.3034,0;4.7763,4.9704,0;1.0014,0,0;1.9033,4.7633,0;3.2861,3.6364,0;4.2536,2.1376,0;-2.8716,2.6737,0;-1.2745,3.3629,0;5.5213,5.6374,0;.5007,1.5426,0;1.8032,2.9797,0;-.6896,6.3579,0;.8013,6.1952,0;.5186,3.5993,0;-.2944,-.4041,0;-.7821,1.1062,0;-3.1767,4.4573,0;2.6357,.9246,0;-2.9375,5.9265,0;-2.0204,6.3252,0;-2.6783,6.5844,0;4.3647,3.9309,0;3.6977,4.6759,0;5.1098,4.5979,0;4.4427,5.3429,0;5.9964,5.4815,0;
Duplicates	CHEMBL5188273_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188273_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188273_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188273_p0.sdf