CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110771_t1 (11659)

Formula C₁₂H₈N₄O₄S

MW 304.28

InChIKey LYFVYOSWMBUOLQ-JLOFHYGUNA-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 -26.85065

PM7_Total_Energy_ev -3682.12257

PM7_Electronic_Energy_ev -22898.57717

PM7_Dipole_Debye 6.46769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.069

PM7_LUMO_Energy_ev -2.222

PM7_COSMO_Area_square_ang 292.54

PM7_COSMO_Volue_cubic_ang 310

PM7_Electron_Affinity_ev 2.222

PM7_Ionization_Energy_ev 10.069

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -6.1455

PM7_Electronigativity_ev 6.1455

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 4.812943832037721

OPENEYE_Name 2-(6-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxamide

SMILES c1c(nc(s1)c2[nH]c3c(n2)C(=O)C=C(C3=O)OC)C(=O)N

Canonical_SMILES COC1=CC(=O)c2c(C1=O)[nH]c(n2)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/h16H,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;;s2s5;s4d6;s3d5;s11;d8;d9;d11;s10s12;s1s6;s1;s7;s12;s12;s12;s13;s16;s16;/rC:5.8268,1.0008,0;1.736,1.0058,0;1.736,-.0013,0;5.8282,.0008,0;3.2858,.5022,0;4.2858,.5023,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;6.6372,-.587,0;-.8704,2.5033,0;2.6938,1.3168,0;4.8754,-.3075,0;2.6938,-.3126,0;6.5327,-1.5815,0;.868,2.5137,0;.8674,-1.4979,0;7.5507,-.1802,0;-.8675,1.5033,0;4.8769,1.3143,0;6.2318,1.294,0;-.4327,-.2506,0;-.3704,2.5047,0;-.8718,3.0033,0;-1.3704,2.5018,0;2.8483,1.7923,0;6.076,-1.7849,0;6.9373,-1.8754,0;

Duplicates CHEMBL110771_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t1.sdf

Formula	C₁₂H₈N₄O₄S
MW	304.28
InChIKey	LYFVYOSWMBUOLQ-JLOFHYGUNA-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	-26.85065
PM7_Total_Energy_ev	-3682.12257
PM7_Electronic_Energy_ev	-22898.57717
PM7_Dipole_Debye	6.46769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.069
PM7_LUMO_Energy_ev	-2.222
PM7_COSMO_Area_square_ang	292.54
PM7_COSMO_Volue_cubic_ang	310
PM7_Electron_Affinity_ev	2.222
PM7_Ionization_Energy_ev	10.069
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-6.1455
PM7_Electronigativity_ev	6.1455
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	4.812943832037721
OPENEYE_Name	2-(6-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxamide
SMILES	c1c(nc(s1)c2[nH]c3c(n2)C(=O)C=C(C3=O)OC)C(=O)N
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)[nH]c(n2)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/h16H,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;;s2s5;s4d6;s3d5;s11;d8;d9;d11;s10s12;s1s6;s1;s7;s12;s12;s12;s13;s16;s16;/rC:5.8268,1.0008,0;1.736,1.0058,0;1.736,-.0013,0;5.8282,.0008,0;3.2858,.5022,0;4.2858,.5023,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;6.6372,-.587,0;-.8704,2.5033,0;2.6938,1.3168,0;4.8754,-.3075,0;2.6938,-.3126,0;6.5327,-1.5815,0;.868,2.5137,0;.8674,-1.4979,0;7.5507,-.1802,0;-.8675,1.5033,0;4.8769,1.3143,0;6.2318,1.294,0;-.4327,-.2506,0;-.3704,2.5047,0;-.8718,3.0033,0;-1.3704,2.5018,0;2.8483,1.7923,0;6.076,-1.7849,0;6.9373,-1.8754,0;
Duplicates	CHEMBL110771_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110771_t1.sdf