CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194690_p0 (2537326)

Formula C₂₀H₁₆N₂O₄S₂

MW 412.48

InChIKey YDMNCFPXKUMNPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.6971

PSA 136.65

MR 117.026

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.10996

PM7_Total_Energy_ev -4578.3264

PM7_Electronic_Energy_ev -35343.14556

PM7_Dipole_Debye 7.92198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 390.76

PM7_COSMO_Volue_cubic_ang 451.41

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 3.864066228790367

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

SMILES c1cc(sc1)C=C2C(=O)N(C(=Nc3ccc4c(c3)oc(=O)cc4C)S2)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2cccs2)/C1=O

InChI 1/C20H16N2O4S2/c1-12-9-18(24)26-16-10-13(4-5-15(12)16)21-20-22(6-7-23)19(25)17(28-20)11-14-3-2-8-27-14/h2-5,8-11,23H,6-7H2,1H3

InChI_3D 1S/C20H16N2O4S2/c1-12-9-18(24)26-16-10-13(4-5-15(12)16)21-20-22(6-7-23)19(25)17(28-20)11-14-3-2-8-27-14/h2-5,8-11,23H,6-7H2,1H3/b17-11-,21-20+

AuxInfo 1/0/N:18,1,4,3,2,19,20,6,11,5,17,12,8,10,7,9,13,15,14,16,21,22,26,24,23,25,27,28/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;;s7d11;;s13;s11;;s10w13;s12;;s19;s8w16;s14s16s19;d14;d15;s9s15;s20;s6s10;s13s16;s1;s2;s3;s4;s5;s6;s11;s17;s18;s18;s18;s19;s19;s20;s20;s26;/rC:-2.2778,3.6428,0;1.9345,3.8877,0;1.7253,2.9092,0;-2.3807,2.6466,0;3.4317,2.5442,0;-1.2995,3.8498,0;2.8838,4.2021,0;2.4738,2.2375,0;3.6342,3.5306,0;-1.466,2.2386,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;4.5898,3.8391,0;2.762,-2.4291,0;-.7948,2.9861,0;.5007,1.5426,0;-2.6495,3.9772,0;1.5622,4.2215,0;1.2498,2.7546,0;-2.8136,2.3963,0;3.8037,2.2101,0;-1.0972,4.3071,0;4.1461,5.9883,0;-1.6291,.9258,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;

Duplicates CHEMBL5194690_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194690_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194690_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194690_p0.sdf

Formula	C₂₀H₁₆N₂O₄S₂
MW	412.48
InChIKey	YDMNCFPXKUMNPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.6971
PSA	136.65
MR	117.026
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.10996
PM7_Total_Energy_ev	-4578.3264
PM7_Electronic_Energy_ev	-35343.14556
PM7_Dipole_Debye	7.92198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	390.76
PM7_COSMO_Volue_cubic_ang	451.41
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	3.864066228790367
OPENEYE_Name	(2~{E},5~{Z})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-5-(2-thienylmethylene)thiazolidin-4-one
SMILES	c1cc(sc1)C=C2C(=O)N(C(=Nc3ccc4c(c3)oc(=O)cc4C)S2)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2cccs2)/C1=O
InChI	1/C20H16N2O4S2/c1-12-9-18(24)26-16-10-13(4-5-15(12)16)21-20-22(6-7-23)19(25)17(28-20)11-14-3-2-8-27-14/h2-5,8-11,23H,6-7H2,1H3
InChI_3D	1S/C20H16N2O4S2/c1-12-9-18(24)26-16-10-13(4-5-15(12)16)21-20-22(6-7-23)19(25)17(28-20)11-14-3-2-8-27-14/h2-5,8-11,23H,6-7H2,1H3/b17-11-,21-20+
AuxInfo	1/0/N:18,1,4,3,2,19,20,6,11,5,17,12,8,10,7,9,13,15,14,16,21,22,26,24,23,25,27,28/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;;s7d11;;s13;s11;;s10w13;s12;;s19;s8w16;s14s16s19;d14;d15;s9s15;s20;s6s10;s13s16;s1;s2;s3;s4;s5;s6;s11;s17;s18;s18;s18;s19;s19;s20;s20;s26;/rC:-2.2778,3.6428,0;1.9345,3.8877,0;1.7253,2.9092,0;-2.3807,2.6466,0;3.4317,2.5442,0;-1.2995,3.8498,0;2.8838,4.2021,0;2.4738,2.2375,0;3.6342,3.5306,0;-1.466,2.2386,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;4.5898,3.8391,0;2.762,-2.4291,0;-.7948,2.9861,0;.5007,1.5426,0;-2.6495,3.9772,0;1.5622,4.2215,0;1.2498,2.7546,0;-2.8136,2.3963,0;3.8037,2.2101,0;-1.0972,4.3071,0;4.1461,5.9883,0;-1.6291,.9258,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;
Duplicates	CHEMBL5194690_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194690_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194690_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194690_p0.sdf