CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106081_t1 (6379)

Formula C₁₄H₁₁N₃O₅S

MW 333.32

InChIKey OKAGMFSPNOCZDR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.6192

PSA 139.48

MR 79.4752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.26172

PM7_Total_Energy_ev -4077.00465

PM7_Electronic_Energy_ev -26626.96819

PM7_Dipole_Debye 6.22693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -2.145

PM7_COSMO_Area_square_ang 330.99

PM7_COSMO_Volue_cubic_ang 349.17

PM7_Electron_Affinity_ev 2.145

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -6.0895

PM7_Electronigativity_ev 6.0895

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 4.700470306756243

OPENEYE_Name ethyl 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)OCC

Canonical_SMILES CCOC(=O)c1csc(n1)c1[nH]c2c(n1)C(=O)C=C(C2=O)OC

InChI 1/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)/f/h17H

InChI_3D 1S/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:12,13,14,7,1,4,9,10,3,2,8,5,6,11,16,17,15,19,18,20,21,22,23/F:m/rA:34nCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;;s12;s2s5;s4d6;s3d5;d8;d9;d11;s10s13;s11s14;s1s6;s1;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;/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;8.1505,3.762,0;-.8704,2.5033,0;7.3415,3.1741,0;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;-.8675,1.5033,0;6.5325,2.5863,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;7.8565,4.1664,0;8.4444,3.3575,0;8.5549,4.0559,0;-.3704,2.5047,0;-.8718,3.0033,0;-1.3704,2.5018,0;7.6354,2.7696,0;7.0476,3.5786,0;2.8483,1.7923,0;

Duplicates CHEMBL106081_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t1.sdf

Formula	C₁₄H₁₁N₃O₅S
MW	333.32
InChIKey	OKAGMFSPNOCZDR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.6192
PSA	139.48
MR	79.4752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.26172
PM7_Total_Energy_ev	-4077.00465
PM7_Electronic_Energy_ev	-26626.96819
PM7_Dipole_Debye	6.22693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-2.145
PM7_COSMO_Area_square_ang	330.99
PM7_COSMO_Volue_cubic_ang	349.17
PM7_Electron_Affinity_ev	2.145
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-6.0895
PM7_Electronigativity_ev	6.0895
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	4.700470306756243
OPENEYE_Name	ethyl 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)OCC
Canonical_SMILES	CCOC(=O)c1csc(n1)c1[nH]c2c(n1)C(=O)C=C(C2=O)OC
InChI	1/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)/f/h17H
InChI_3D	1S/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:12,13,14,7,1,4,9,10,3,2,8,5,6,11,16,17,15,19,18,20,21,22,23/F:m/rA:34nCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;;s12;s2s5;s4d6;s3d5;d8;d9;d11;s10s13;s11s14;s1s6;s1;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;/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;8.1505,3.762,0;-.8704,2.5033,0;7.3415,3.1741,0;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;-.8675,1.5033,0;6.5325,2.5863,0;4.877,-.3098,0;6.2319,-.2893,0;-.4327,-.2506,0;7.8565,4.1664,0;8.4444,3.3575,0;8.5549,4.0559,0;-.3704,2.5047,0;-.8718,3.0033,0;-1.3704,2.5018,0;7.6354,2.7696,0;7.0476,3.5786,0;2.8483,1.7923,0;
Duplicates	CHEMBL106081_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t1.sdf