CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185952 (2527773)

Formula C₁₇H₁₃N₃O₂S

MW 323.37

InChIKey YJEMBZBFLCJJAW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.5088

PSA 94.87

MR 91.3977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.63883

PM7_Total_Energy_ev -3588.26311

PM7_Electronic_Energy_ev -25771.17886

PM7_Dipole_Debye 5.86215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 322.61

PM7_COSMO_Volue_cubic_ang 365.25

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 2.7207700387847447

OPENEYE_Name ~{N}-(3-hydroxyphenyl)-2-thiazolo[3,2-a]benzimidazol-1-yl-acetamide

SMILES c1ccc2c(c1)nc3n2c(cs3)CC(=O)Nc4cccc(c4)O

Canonical_SMILES O=C(Cc1csc2n1c1ccccc1n2)Nc1cccc(c1)O

InChI 1/C17H13N3O2S/c21-13-5-3-4-11(8-13)18-16(22)9-12-10-23-17-19-14-6-1-2-7-15(14)20(12)17/h1-8,10,21H,9H2,(H,18,22)/f/h18H

InChI_3D 1S/C17H13N3O2S/c21-13-5-3-4-11(8-13)18-16(22)9-12-10-23-17-19-14-6-1-2-7-15(14)20(12)17/h1-8,10,21H,9H2,(H,18,22)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,17,14,11,15,12,9,10,16,13,20,18,19,22,21,23/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;d14;;s15s16;s9d13;s10s13s15;s11s16;d16;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s20;s22;/rC:;.0051,1.0055,0;.0692,6.3253,0;.8635,-.5043,0;.8736,1.5067,0;.3865,5.3769,0;.7374,7.0762,0;2.0335,5.9227,0;1.7415,-.0079,0;1.7426,.9967,0;1.3653,5.1718,0;1.723,6.8787,0;3.2908,.4981,0;4.2379,1.8138,0;3.2838,2.1191,0;2.6575,4.0185,0;2.9706,3.0688,0;2.6967,-.3194,0;2.6984,1.3061,0;1.6784,4.2221,0;3.3233,4.7646,0;2.3878,7.6257,0;4.2422,.8118,0;-.4343,-.2478,0;-.4273,1.2566,0;-.4206,6.4257,0;.86,-1.0043,0;.8754,2.0067,0;.0541,5.0034,0;.5788,7.5503,0;2.5229,5.8202,0;4.6411,2.1095,0;2.4958,2.9122,0;3.4455,3.2254,0;1.3455,3.8491,0;2.2305,8.1004,0;

Duplicates CHEMBL5185952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185952.sdf

Formula	C₁₇H₁₃N₃O₂S
MW	323.37
InChIKey	YJEMBZBFLCJJAW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.5088
PSA	94.87
MR	91.3977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.63883
PM7_Total_Energy_ev	-3588.26311
PM7_Electronic_Energy_ev	-25771.17886
PM7_Dipole_Debye	5.86215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	322.61
PM7_COSMO_Volue_cubic_ang	365.25
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	2.7207700387847447
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-thiazolo[3,2-a]benzimidazol-1-yl-acetamide
SMILES	c1ccc2c(c1)nc3n2c(cs3)CC(=O)Nc4cccc(c4)O
Canonical_SMILES	O=C(Cc1csc2n1c1ccccc1n2)Nc1cccc(c1)O
InChI	1/C17H13N3O2S/c21-13-5-3-4-11(8-13)18-16(22)9-12-10-23-17-19-14-6-1-2-7-15(14)20(12)17/h1-8,10,21H,9H2,(H,18,22)/f/h18H
InChI_3D	1S/C17H13N3O2S/c21-13-5-3-4-11(8-13)18-16(22)9-12-10-23-17-19-14-6-1-2-7-15(14)20(12)17/h1-8,10,21H,9H2,(H,18,22)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,17,14,11,15,12,9,10,16,13,20,18,19,22,21,23/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;d14;;s15s16;s9d13;s10s13s15;s11s16;d16;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s20;s22;/rC:;.0051,1.0055,0;.0692,6.3253,0;.8635,-.5043,0;.8736,1.5067,0;.3865,5.3769,0;.7374,7.0762,0;2.0335,5.9227,0;1.7415,-.0079,0;1.7426,.9967,0;1.3653,5.1718,0;1.723,6.8787,0;3.2908,.4981,0;4.2379,1.8138,0;3.2838,2.1191,0;2.6575,4.0185,0;2.9706,3.0688,0;2.6967,-.3194,0;2.6984,1.3061,0;1.6784,4.2221,0;3.3233,4.7646,0;2.3878,7.6257,0;4.2422,.8118,0;-.4343,-.2478,0;-.4273,1.2566,0;-.4206,6.4257,0;.86,-1.0043,0;.8754,2.0067,0;.0541,5.0034,0;.5788,7.5503,0;2.5229,5.8202,0;4.6411,2.1095,0;2.4958,2.9122,0;3.4455,3.2254,0;1.3455,3.8491,0;2.2305,8.1004,0;
Duplicates	CHEMBL5185952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185952.sdf