CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185174_p0 (2526934)

Formula C₁₉H₁₆N₄O₄S

MW 396.42

InChIKey WTUVPHSLZVBUQM-UYBDAZJANA-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 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.3587

PSA 137.09

MR 111.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.58902

PM7_Total_Energy_ev -4650.89742

PM7_Electronic_Energy_ev -35703.58226

PM7_Dipole_Debye 9.1708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 379.91

PM7_COSMO_Volue_cubic_ang 434.47

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 3.7757377161679933

OPENEYE_Name (2~{E},5~{Z})-3-(2-hydroxyethyl)-5-(1~{H}-imidazol-2-ylmethylene)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one

SMILES c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4ncc[nH]4)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ncc[nH]2)/C1=O

InChI 1/C19H16N4O4S/c1-11-8-17(25)27-14-9-12(2-3-13(11)14)22-19-23(6-7-24)18(26)15(28-19)10-16-20-4-5-21-16/h2-5,8-10,24H,6-7H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H16N4O4S/c1-11-8-17(25)27-14-9-12(2-3-13(11)14)22-19-23(6-7-24)18(26)15(28-19)10-16-20-4-5-21-16/h2-5,8-10,24H,6-7H2,1H3,(H,20,21)/b15-10-,22-19+

AuxInfo 1/1/N:17,2,1,4,5,18,19,10,3,16,11,7,6,8,12,9,14,13,15,20,22,21,23,27,25,24,26,28/E:(4,5)(20,21)/F:17,2,1,5,4,18,19,10,3,16,11,7,6,8,12,9,14,13,15,22,20,21,23,27,25,24,26,28/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;;;s6d10;;s12;s10;;s9w12;s11;;s18;s4d9;s7w15;s5s9;s13s15s18;d13;d14;s8s14;s19;s12s15;s1;s2;s3;s4;s5;s10;s16;s17;s17;s17;s18;s18;s19;s19;s22;s27;/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;.5007,1.5426,0;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;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;.4999,2.0426,0;5.9964,5.4815,0;

Duplicates CHEMBL5185174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185174_p0.sdf

Formula	C₁₉H₁₆N₄O₄S
MW	396.42
InChIKey	WTUVPHSLZVBUQM-UYBDAZJANA-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	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.3587
PSA	137.09
MR	111.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.58902
PM7_Total_Energy_ev	-4650.89742
PM7_Electronic_Energy_ev	-35703.58226
PM7_Dipole_Debye	9.1708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	379.91
PM7_COSMO_Volue_cubic_ang	434.47
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	3.7757377161679933
OPENEYE_Name	(2~{E},5~{Z})-3-(2-hydroxyethyl)-5-(1~{H}-imidazol-2-ylmethylene)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4ncc[nH]4)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ncc[nH]2)/C1=O
InChI	1/C19H16N4O4S/c1-11-8-17(25)27-14-9-12(2-3-13(11)14)22-19-23(6-7-24)18(26)15(28-19)10-16-20-4-5-21-16/h2-5,8-10,24H,6-7H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H16N4O4S/c1-11-8-17(25)27-14-9-12(2-3-13(11)14)22-19-23(6-7-24)18(26)15(28-19)10-16-20-4-5-21-16/h2-5,8-10,24H,6-7H2,1H3,(H,20,21)/b15-10-,22-19+
AuxInfo	1/1/N:17,2,1,4,5,18,19,10,3,16,11,7,6,8,12,9,14,13,15,20,22,21,23,27,25,24,26,28/E:(4,5)(20,21)/F:17,2,1,5,4,18,19,10,3,16,11,7,6,8,12,9,14,13,15,22,20,21,23,27,25,24,26,28/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;;;s6d10;;s12;s10;;s9w12;s11;;s18;s4d9;s7w15;s5s9;s13s15s18;d13;d14;s8s14;s19;s12s15;s1;s2;s3;s4;s5;s10;s16;s17;s17;s17;s18;s18;s19;s19;s22;s27;/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;.5007,1.5426,0;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;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;.4999,2.0426,0;5.9964,5.4815,0;
Duplicates	CHEMBL5185174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185174_p0.sdf