CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110771_t0 (11658)

Formula C₁₂H₈N₄O₄S

MW 304.28

InChIKey LYFVYOSWMBUOLQ-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 1.2417

PSA 156.27

MR 71.4836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.67892

PM7_Total_Energy_ev -3682.52014

PM7_Electronic_Energy_ev -22934.89585

PM7_Dipole_Debye 2.00652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -2.054

PM7_COSMO_Area_square_ang 292.77

PM7_COSMO_Volue_cubic_ang 310.76

PM7_Electron_Affinity_ev 2.054

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -5.983

PM7_Electronigativity_ev 5.983

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 4.555394375159073

OPENEYE_Name 2-(5-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxamide

SMILES c1c(nc(s1)c2nc3c([nH]2)C(=O)C=C(C3=O)OC)C(=O)N

Canonical_SMILES COC1=CC(=O)c2c(C1=O)nc([nH]2)c1scc(n1)C(=O)N

InChI 1/C12H8N4O4S/c1-20-6-2-5(17)7-8(9(6)18)16-11(15-7)12-14-4(3-21-12)10(13)19/h2-3H,1H3,(H2,13,19)(H,15,16)/f/h15H,13H2

InChI_3D 1S/C12H8N4O4S/c1-20-6-2-5(17)7-8(9(6)18)16-11(15-7)12-14-4(3-21-12)10(13)19/h2-3H,1H3,(H2,13,19)(H,15,16)

AuxInfo 1/1/N:12,7,1,4,9,10,3,2,8,11,5,6,16,14,15,13,18,17,19,20,21/F:m/rA:29nCCCCCCCCCCCCNNNNOOOOSHHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;s2d5;s4d6;s3s5;s11;d8;d9;d11;s10s12;s1s6;s1;s7;s12;s12;s12;s15;s16;s16;/rC:5.8268,-1.0019,0;1.736,-1.0071,0;1.736,0,0;5.8281,-.0019,0;3.2858,-.5036,0;4.2858,-.5035,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;6.6371,.586,0;-.8639,-2.507,0;2.6938,-1.3184,0;4.8753,.3063,0;2.6938,.311,0;6.5325,1.5805,0;.8674,-2.5037,0;.868,1.5079,0;7.5506,.1793,0;-.8653,-1.507,0;4.877,-1.3156,0;6.2319,-1.2951,0;-.4337,.2487,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;2.8483,.7865,0;6.0757,1.7838,0;6.937,1.8744,0;

Duplicates CHEMBL110771_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t0.sdf

Formula	C₁₂H₈N₄O₄S
MW	304.28
InChIKey	LYFVYOSWMBUOLQ-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	1.2417
PSA	156.27
MR	71.4836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.67892
PM7_Total_Energy_ev	-3682.52014
PM7_Electronic_Energy_ev	-22934.89585
PM7_Dipole_Debye	2.00652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-2.054
PM7_COSMO_Area_square_ang	292.77
PM7_COSMO_Volue_cubic_ang	310.76
PM7_Electron_Affinity_ev	2.054
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-5.983
PM7_Electronigativity_ev	5.983
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	4.555394375159073
OPENEYE_Name	2-(5-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxamide
SMILES	c1c(nc(s1)c2nc3c([nH]2)C(=O)C=C(C3=O)OC)C(=O)N
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)nc([nH]2)c1scc(n1)C(=O)N
InChI	1/C12H8N4O4S/c1-20-6-2-5(17)7-8(9(6)18)16-11(15-7)12-14-4(3-21-12)10(13)19/h2-3H,1H3,(H2,13,19)(H,15,16)/f/h15H,13H2
InChI_3D	1S/C12H8N4O4S/c1-20-6-2-5(17)7-8(9(6)18)16-11(15-7)12-14-4(3-21-12)10(13)19/h2-3H,1H3,(H2,13,19)(H,15,16)
AuxInfo	1/1/N:12,7,1,4,9,10,3,2,8,11,5,6,16,14,15,13,18,17,19,20,21/F:m/rA:29nCCCCCCCCCCCCNNNNOOOOSHHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;s2d5;s4d6;s3s5;s11;d8;d9;d11;s10s12;s1s6;s1;s7;s12;s12;s12;s15;s16;s16;/rC:5.8268,-1.0019,0;1.736,-1.0071,0;1.736,0,0;5.8281,-.0019,0;3.2858,-.5036,0;4.2858,-.5035,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;6.6371,.586,0;-.8639,-2.507,0;2.6938,-1.3184,0;4.8753,.3063,0;2.6938,.311,0;6.5325,1.5805,0;.8674,-2.5037,0;.868,1.5079,0;7.5506,.1793,0;-.8653,-1.507,0;4.877,-1.3156,0;6.2319,-1.2951,0;-.4337,.2487,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;2.8483,.7865,0;6.0757,1.7838,0;6.937,1.8744,0;
Duplicates	CHEMBL110771_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t0.sdf