CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199376 (2542338)

Formula C₁₈H₁₈N₂O₄S

MW 358.41

InChIKey JWMPIHCCPWWXKV-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.32

PSA 119.8

MR 97.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.20517

PM7_Total_Energy_ev -4184.47043

PM7_Electronic_Energy_ev -31975.97343

PM7_Dipole_Debye 6.72429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 355.99

PM7_COSMO_Volue_cubic_ang 405.43

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.4818048008441043

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

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

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

InChI 1/C18H18N2O4S/c21-9-4-8-19-17(23)14-15(22)16-13(7-10-25-16)20(18(14)24)11-12-5-2-1-3-6-12/h1-3,5-7,10,21-22H,4,8-9,11H2,(H,19,23)/f/h19H

InChI_3D 1S/C18H18N2O4S/c21-9-4-8-19-17(23)14-15(22)16-13(7-10-25-16)20(18(14)24)11-12-5-2-1-3-6-12/h1-3,5-7,10,21-22H,4,8-9,11H2,(H,19,23)

AuxInfo 1/1/N:1,2,3,16,4,5,6,17,18,7,15,8,9,12,11,10,14,13,20,19,24,23,22,21,25/E:(2,3)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;s8;;s16;s16;s9s13s15;s14s17;d13;d14;s11;s18;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;s24;/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;.8675,-1.4978,0;-3.467,1.9956,0;-2.5995,1.4981,0;-4.3345,2.493,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;-5.202,2.9904,0;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;.3675,-1.4975,0;1.3675,-1.4981,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-4.5833,2.0593,0;-4.0858,2.9268,0;-1.7306,.5007,0;.435,2.7638,0;-5.6343,2.7392,0;

Duplicates CHEMBL5199376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199376.sdf

Formula	C₁₈H₁₈N₂O₄S
MW	358.41
InChIKey	JWMPIHCCPWWXKV-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.32
PSA	119.8
MR	97.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.20517
PM7_Total_Energy_ev	-4184.47043
PM7_Electronic_Energy_ev	-31975.97343
PM7_Dipole_Debye	6.72429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	355.99
PM7_COSMO_Volue_cubic_ang	405.43
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.4818048008441043
OPENEYE_Name	4-benzyl-7-hydroxy-~{N}-(3-hydroxypropyl)-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCCCO)O
Canonical_SMILES	OCCCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C18H18N2O4S/c21-9-4-8-19-17(23)14-15(22)16-13(7-10-25-16)20(18(14)24)11-12-5-2-1-3-6-12/h1-3,5-7,10,21-22H,4,8-9,11H2,(H,19,23)/f/h19H
InChI_3D	1S/C18H18N2O4S/c21-9-4-8-19-17(23)14-15(22)16-13(7-10-25-16)20(18(14)24)11-12-5-2-1-3-6-12/h1-3,5-7,10,21-22H,4,8-9,11H2,(H,19,23)
AuxInfo	1/1/N:1,2,3,16,4,5,6,17,18,7,15,8,9,12,11,10,14,13,20,19,24,23,22,21,25/E:(2,3)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;s12;s8;;s16;s16;s9s13s15;s14s17;d13;d14;s11;s18;s7s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;s24;/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;.8675,-1.4978,0;-3.467,1.9956,0;-2.5995,1.4981,0;-4.3345,2.493,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;-5.202,2.9904,0;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;.3675,-1.4975,0;1.3675,-1.4981,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-4.5833,2.0593,0;-4.0858,2.9268,0;-1.7306,.5007,0;.435,2.7638,0;-5.6343,2.7392,0;
Duplicates	CHEMBL5199376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199376.sdf