CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193863 (2536415)

Formula C₁₉H₁₈N₂O₃S

MW 354.42

InChIKey GWCWVQLVCQALLN-UYBDAZJANA-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 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 3.21

logP 3.5137

PSA 99.57

MR 100.8

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.26163

PM7_Total_Energy_ev -4011.0184

PM7_Electronic_Energy_ev -31284.88068

PM7_Dipole_Debye 5.75199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 355.81

PM7_COSMO_Volue_cubic_ang 419.6

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.2871142771645165

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

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

Canonical_SMILES C=CCCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C19H18N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h2,4-9,11,22H,1,3,10,12H2,(H,20,23)/f/h20H

InChI_3D 1S/C19H18N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h2,4-9,11,22H,1,3,10,12H2,(H,20,23)

AuxInfo 1/1/N:14,15,18,1,2,3,4,5,6,19,7,17,8,9,12,11,10,16,13,21,20,24,23,22,25/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;;d14;s12;s8;s15;s18;s9s13s17;s16s19;d13;d16;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s21;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;;-4.3375,3.493,0;-4.3345,2.493,0;-.8675,1.5032,0;.8675,-1.4978,0;-3.467,1.9956,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;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;-4.7712,3.7417,0;-3.9052,3.7443,0;-4.7668,2.2417,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.2183,2.4293,0;-3.7158,1.5618,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;

Duplicates CHEMBL5193863

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193863.sdf

Formula	C₁₉H₁₈N₂O₃S
MW	354.42
InChIKey	GWCWVQLVCQALLN-UYBDAZJANA-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	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	3.21
logP	3.5137
PSA	99.57
MR	100.8
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.26163
PM7_Total_Energy_ev	-4011.0184
PM7_Electronic_Energy_ev	-31284.88068
PM7_Dipole_Debye	5.75199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	355.81
PM7_COSMO_Volue_cubic_ang	419.6
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.2871142771645165
OPENEYE_Name	4-benzyl-~{N}-but-3-enyl-7-hydroxy-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCCC=C)O
Canonical_SMILES	C=CCCNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C19H18N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h2,4-9,11,22H,1,3,10,12H2,(H,20,23)/f/h20H
InChI_3D	1S/C19H18N2O3S/c1-2-3-10-20-18(23)15-16(22)17-14(9-11-25-17)21(19(15)24)12-13-7-5-4-6-8-13/h2,4-9,11,22H,1,3,10,12H2,(H,20,23)
AuxInfo	1/1/N:14,15,18,1,2,3,4,5,6,19,7,17,8,9,12,11,10,16,13,21,20,24,23,22,25/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;d11;s12;;d14;s12;s8;s15;s18;s9s13s17;s16s19;d13;d16;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s21;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;;-4.3375,3.493,0;-4.3345,2.493,0;-.8675,1.5032,0;.8675,-1.4978,0;-3.467,1.9956,0;-2.5995,1.4981,0;.868,-.4978,0;-1.732,1.0007,0;-.8653,-.5013,0;-.8705,2.5032,0;.868,2.5138,0;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;-4.7712,3.7417,0;-3.9052,3.7443,0;-4.7668,2.2417,0;.3675,-1.4975,0;1.3675,-1.4981,0;-3.2183,2.4293,0;-3.7158,1.5618,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-1.7306,.5007,0;.435,2.7638,0;
Duplicates	CHEMBL5193863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193863.sdf