CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106080_t1 (6377)

Formula C₁₂H₆N₃O₅S

MW 304.26

InChIKey DPMLFRFBAFJINJ-ZFSRREOSNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP 1.1407

PSA 150.48

MR 70.348

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.21315

PM7_Total_Energy_ev -3765.67518

PM7_Electronic_Energy_ev -22540.49294

PM7_Dipole_Debye 25.24129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.484

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 289.5

PM7_COSMO_Volue_cubic_ang 306.72

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 5.484

PM7_Energy_Gap_ev 5.472

PM7_Global_Hardness_ev 2.736

PM7_Global_Softness_ev 0.3654970760233918

PM7_Chemical_Potential_ev -2.748

PM7_Electronigativity_ev 2.748

PM7_Back_Donation_Energy_ev -0.684

PM7_Electrophilicity_ev 1.3800263157894737

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

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

Canonical_SMILES COC1=CC(=O)c2c(C1=O)[nH]c(n2)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)/p-1/fC12H6N3O5S/h15H/q-1

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:m/E:m/rA:27nCCCCCCCCCCCCNNNOOOO-OSHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;s2s5;s4d6;s3d5;d8;d9;d11;s11;s10s12;s1s6;s1;s7;s12;s12;s12;s13;/rC:5.8268,.0039,0;1.736,1.0058,0;1.736,-.0013,0;5.8281,1.0039,0;3.2858,.5022,0;4.2858,.5023,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;6.6371,1.5918,0;-.8704,2.5033,0;2.6938,1.3168,0;4.8753,1.3121,0;2.6938,-.3126,0;.868,2.5137,0;.8674,-1.4979,0;7.5506,1.1851,0;6.5325,2.5863,0;-.8675,1.5033,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.3704,2.5047,0;-.8718,3.0033,0;-1.3704,2.5018,0;2.8483,1.7923,0;

Duplicates CHEMBL106080_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t1.sdf

Formula	C₁₂H₆N₃O₅S
MW	304.26
InChIKey	DPMLFRFBAFJINJ-ZFSRREOSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	1.1407
PSA	150.48
MR	70.348
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.21315
PM7_Total_Energy_ev	-3765.67518
PM7_Electronic_Energy_ev	-22540.49294
PM7_Dipole_Debye	25.24129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.484
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	289.5
PM7_COSMO_Volue_cubic_ang	306.72
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	5.484
PM7_Energy_Gap_ev	5.472
PM7_Global_Hardness_ev	2.736
PM7_Global_Softness_ev	0.3654970760233918
PM7_Chemical_Potential_ev	-2.748
PM7_Electronigativity_ev	2.748
PM7_Back_Donation_Energy_ev	-0.684
PM7_Electrophilicity_ev	1.3800263157894737
OPENEYE_Name	2-(6-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxylate
SMILES	c1c(nc(s1)c2[nH]c3c(n2)C(=O)C=C(C3=O)OC)C(=O)[O-]
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)[nH]c(n2)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)/p-1/fC12H6N3O5S/h15H/q-1
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:m/E:m/rA:27nCCCCCCCCCCCCNNNOOOO-OSHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;s2s5;s4d6;s3d5;d8;d9;d11;s11;s10s12;s1s6;s1;s7;s12;s12;s12;s13;/rC:5.8268,.0039,0;1.736,1.0058,0;1.736,-.0013,0;5.8281,1.0039,0;3.2858,.5022,0;4.2858,.5023,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;6.6371,1.5918,0;-.8704,2.5033,0;2.6938,1.3168,0;4.8753,1.3121,0;2.6938,-.3126,0;.868,2.5137,0;.8674,-1.4979,0;7.5506,1.1851,0;6.5325,2.5863,0;-.8675,1.5033,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;-.3704,2.5047,0;-.8718,3.0033,0;-1.3704,2.5018,0;2.8483,1.7923,0;
Duplicates	CHEMBL106080_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106080_t1.sdf