CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106080_t0 (6376)

Formula C₁₂H₇N₃O₅S

MW 305.26

InChIKey DPMLFRFBAFJINJ-VRWLZDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP 1.1407

PSA 150.48

MR 70.348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.87972

PM7_Total_Energy_ev -3777.84632

PM7_Electronic_Energy_ev -23010.32412

PM7_Dipole_Debye 1.91535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -2.035

PM7_COSMO_Area_square_ang 290.38

PM7_COSMO_Volue_cubic_ang 307.72

PM7_Electron_Affinity_ev 2.035

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -6.0235

PM7_Electronigativity_ev 6.0235

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 4.548395668797793

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

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

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

InChI 1/C12H7N3O5S/c1-20-6-2-5(16)7-8(9(6)17)15-10(14-7)11-13-4(3-21-11)12(18)19/h2-3H,1H3,(H,14,15)(H,18,19)/f/h14,18H

InChI_3D 1S/C12H7N3O5S/c1-20-6-2-5(16)7-8(9(6)17)15-10(14-7)11-13-4(3-21-11)12(18)19/h2-3H,1H3,(H,14,15)(H,18,19)

AuxInfo 1/1/N:12,7,1,4,9,10,3,2,8,5,6,11,14,15,13,17,16,18,19,20,21/E:(18,19)/F:12,7,1,4,9,10,3,2,8,5,6,11,14,15,13,17,16,19,18,20,21/rA:28nCCCCCCCCCCCCNNNOOOOOSHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;s2d5;s4d6;s3s5;d8;d9;d11;s11;s10s12;s1s6;s1;s7;s12;s12;s12;s15;s19;/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;.8674,-2.5037,0;.868,1.5079,0;7.5506,.1793,0;6.5325,1.5805,0;-.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;6.937,1.8744,0;

Duplicates CHEMBL106080_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t0.sdf

Formula	C₁₂H₇N₃O₅S
MW	305.26
InChIKey	DPMLFRFBAFJINJ-VRWLZDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	1.1407
PSA	150.48
MR	70.348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.87972
PM7_Total_Energy_ev	-3777.84632
PM7_Electronic_Energy_ev	-23010.32412
PM7_Dipole_Debye	1.91535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-2.035
PM7_COSMO_Area_square_ang	290.38
PM7_COSMO_Volue_cubic_ang	307.72
PM7_Electron_Affinity_ev	2.035
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-6.0235
PM7_Electronigativity_ev	6.0235
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	4.548395668797793
OPENEYE_Name	2-(5-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxylic acid
SMILES	c1c(nc(s1)c2nc3c([nH]2)C(=O)C=C(C3=O)OC)C(=O)O
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)nc([nH]2)c1scc(n1)C(=O)O
InChI	1/C12H7N3O5S/c1-20-6-2-5(16)7-8(9(6)17)15-10(14-7)11-13-4(3-21-11)12(18)19/h2-3H,1H3,(H,14,15)(H,18,19)/f/h14,18H
InChI_3D	1S/C12H7N3O5S/c1-20-6-2-5(16)7-8(9(6)17)15-10(14-7)11-13-4(3-21-11)12(18)19/h2-3H,1H3,(H,14,15)(H,18,19)
AuxInfo	1/1/N:12,7,1,4,9,10,3,2,8,5,6,11,14,15,13,17,16,18,19,20,21/E:(18,19)/F:12,7,1,4,9,10,3,2,8,5,6,11,14,15,13,17,16,19,18,20,21/rA:28nCCCCCCCCCCCCNNNOOOOOSHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;s2d5;s4d6;s3s5;d8;d9;d11;s11;s10s12;s1s6;s1;s7;s12;s12;s12;s15;s19;/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;.8674,-2.5037,0;.868,1.5079,0;7.5506,.1793,0;6.5325,1.5805,0;-.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;6.937,1.8744,0;
Duplicates	CHEMBL106080_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t0.sdf