CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104852 (5052)

Formula C₁₃H₉N₃O₄S

MW 303.29

InChIKey XYKQYATXVNFWQQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.6451

PSA 130.25

MR 73.5832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.95419

PM7_Total_Energy_ev -3632.70604

PM7_Electronic_Energy_ev -22702.5562

PM7_Dipole_Debye 1.72929

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.88

PM7_LUMO_Energy_ev -2.064

PM7_COSMO_Area_square_ang 305.55

PM7_COSMO_Volue_cubic_ang 316.09

PM7_Electron_Affinity_ev 2.064

PM7_Ionization_Energy_ev 9.88

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.972

PM7_Electronigativity_ev 5.972

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 4.563048106448311

OPENEYE_Name ethyl 2-(4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxylate

SMILES c1c(nc(s1)c2nc3c([nH]2)C(=O)C=CC3=O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1csc(n1)c1nc2c([nH]1)C(=O)C=CC2=O

InChI 1/C13H9N3O4S/c1-2-20-13(19)6-5-21-12(14-6)11-15-9-7(17)3-4-8(18)10(9)16-11/h3-5H,2H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H9N3O4S/c1-2-20-13(19)6-5-21-12(14-6)11-15-9-7(17)3-4-8(18)10(9)16-11/h3-5H,2H2,1H3,(H,15,16)

AuxInfo 1/1/N:12,13,7,8,1,4,9,10,2,3,5,6,11,15,14,16,17,18,19,20,21/E:(3,4)(7,8)(9,10)(15,16)(17,18)/F:12,13,8,7,1,4,10,9,3,2,5,6,11,15,16,14,18,17,19,20,21/rA:30nCCCCCCCCCCCCCNNNOOOOSHHHHHHHHH/rB:;d2;d1;;s5;;d7;s2s7;s3s8;s4;;s12;s2d5;s4d6;s3s5;d9;d10;d11;s11s13;s1s6;s1;s7;s8;s12;s12;s12;s13;s13;s16;/rC:5.8268,.0039,0;1.736,-.0013,0;1.736,1.0058,0;5.8281,1.0039,0;3.2858,.5022,0;4.2858,.5023,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.6371,1.5918,0;8.1505,3.7619,0;7.3415,3.1741,0;2.6938,-.3126,0;4.8753,1.3121,0;2.6938,1.3168,0;.8674,-1.4979,0;.868,2.5137,0;7.5506,1.1851,0;6.5325,2.5863,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.4337,1.2545,0;7.8565,4.1664,0;8.4444,3.3575,0;8.5549,4.0559,0;7.6354,2.7696,0;7.0476,3.5786,0;2.8483,1.7923,0;

Duplicates CHEMBL104852

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104852.sdf

Formula	C₁₃H₉N₃O₄S
MW	303.29
InChIKey	XYKQYATXVNFWQQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.6451
PSA	130.25
MR	73.5832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.95419
PM7_Total_Energy_ev	-3632.70604
PM7_Electronic_Energy_ev	-22702.5562
PM7_Dipole_Debye	1.72929
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.88
PM7_LUMO_Energy_ev	-2.064
PM7_COSMO_Area_square_ang	305.55
PM7_COSMO_Volue_cubic_ang	316.09
PM7_Electron_Affinity_ev	2.064
PM7_Ionization_Energy_ev	9.88
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.972
PM7_Electronigativity_ev	5.972
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	4.563048106448311
OPENEYE_Name	ethyl 2-(4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxylate
SMILES	c1c(nc(s1)c2nc3c([nH]2)C(=O)C=CC3=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1csc(n1)c1nc2c([nH]1)C(=O)C=CC2=O
InChI	1/C13H9N3O4S/c1-2-20-13(19)6-5-21-12(14-6)11-15-9-7(17)3-4-8(18)10(9)16-11/h3-5H,2H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H9N3O4S/c1-2-20-13(19)6-5-21-12(14-6)11-15-9-7(17)3-4-8(18)10(9)16-11/h3-5H,2H2,1H3,(H,15,16)
AuxInfo	1/1/N:12,13,7,8,1,4,9,10,2,3,5,6,11,15,14,16,17,18,19,20,21/E:(3,4)(7,8)(9,10)(15,16)(17,18)/F:12,13,8,7,1,4,10,9,3,2,5,6,11,15,16,14,18,17,19,20,21/rA:30nCCCCCCCCCCCCCNNNOOOOSHHHHHHHHH/rB:;d2;d1;;s5;;d7;s2s7;s3s8;s4;;s12;s2d5;s4d6;s3s5;d9;d10;d11;s11s13;s1s6;s1;s7;s8;s12;s12;s12;s13;s13;s16;/rC:5.8268,.0039,0;1.736,-.0013,0;1.736,1.0058,0;5.8281,1.0039,0;3.2858,.5022,0;4.2858,.5023,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.6371,1.5918,0;8.1505,3.7619,0;7.3415,3.1741,0;2.6938,-.3126,0;4.8753,1.3121,0;2.6938,1.3168,0;.8674,-1.4979,0;.868,2.5137,0;7.5506,1.1851,0;6.5325,2.5863,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.4337,1.2545,0;7.8565,4.1664,0;8.4444,3.3575,0;8.5549,4.0559,0;7.6354,2.7696,0;7.0476,3.5786,0;2.8483,1.7923,0;
Duplicates	CHEMBL104852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104852.sdf