CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194661 (2537294)

Formula C₁₈H₁₈N₂O₄S

MW 358.41

InChIKey YNMLMYFTJISZTH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.584

PSA 108.8

MR 97.5522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.03675

PM7_Total_Energy_ev -4183.6603

PM7_Electronic_Energy_ev -32381.66942

PM7_Dipole_Debye 5.12079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 353.74

PM7_COSMO_Volue_cubic_ang 408.44

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.161234582668793

OPENEYE_Name 4-benzyl-7-hydroxy-~{N}-(2-methoxyethyl)-5-oxo-thieno[3,2-b]pyridine-6-carboxamide

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCCOC)O

Canonical_SMILES COCCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C18H18N2O4S/c1-24-9-8-19-17(22)14-15(21)16-13(7-10-25-16)20(18(14)23)11-12-5-3-2-4-6-12/h2-7,10,21H,8-9,11H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H18N2O4S/c1-24-9-8-19-17(22)14-15(21)16-13(7-10-25-16)20(18(14)23)11-12-5-3-2-4-6-12/h2-7,10,21H,8-9,11H2,1H3,(H,19,22)

AuxInfo 1/1/N:15,1,2,3,4,5,6,17,18,7,16,8,9,12,11,10,14,13,20,19,23,22,21,24,25/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s8;;s17;s9s13s16;s14s17;d13;d14;s11;s15s18;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-5.202,2.9904,0;.8675,-1.4978,0;-2.5995,1.4981,0;-3.467,1.9956,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;-4.3345,2.493,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;2.8483,-.788,0;3.7858,.5023,0;-5.4508,2.5567,0;-4.9533,3.4242,0;-5.6358,3.2392,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5194661

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194661.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194661.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194661.sdf

Formula	C₁₈H₁₈N₂O₄S
MW	358.41
InChIKey	YNMLMYFTJISZTH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.584
PSA	108.8
MR	97.5522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.03675
PM7_Total_Energy_ev	-4183.6603
PM7_Electronic_Energy_ev	-32381.66942
PM7_Dipole_Debye	5.12079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	353.74
PM7_COSMO_Volue_cubic_ang	408.44
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.161234582668793
OPENEYE_Name	4-benzyl-7-hydroxy-~{N}-(2-methoxyethyl)-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCCOC)O
Canonical_SMILES	COCCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C18H18N2O4S/c1-24-9-8-19-17(22)14-15(21)16-13(7-10-25-16)20(18(14)23)11-12-5-3-2-4-6-12/h2-7,10,21H,8-9,11H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H18N2O4S/c1-24-9-8-19-17(22)14-15(21)16-13(7-10-25-16)20(18(14)23)11-12-5-3-2-4-6-12/h2-7,10,21H,8-9,11H2,1H3,(H,19,22)
AuxInfo	1/1/N:15,1,2,3,4,5,6,17,18,7,16,8,9,12,11,10,14,13,20,19,23,22,21,24,25/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;;s8;;s17;s9s13s16;s14s17;d13;d14;s11;s15s18;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-5.202,2.9904,0;.8675,-1.4978,0;-2.5995,1.4981,0;-3.467,1.9956,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;-4.3345,2.493,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;2.8483,-.788,0;3.7858,.5023,0;-5.4508,2.5567,0;-4.9533,3.4242,0;-5.6358,3.2392,0;.3675,-1.4975,0;1.3675,-1.4981,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5194661
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194661.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194661.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194661.sdf