CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199494 (2542466)

Formula C₂₁H₁₈N₂O₄S

MW 394.44

InChIKey PPNCNUFSBHVKET-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.0392

PSA 112.71

MR 108.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.42088

PM7_Total_Energy_ev -4551.67603

PM7_Electronic_Energy_ev -36875.72962

PM7_Dipole_Debye 6.7167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 384.78

PM7_COSMO_Volue_cubic_ang 448.85

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.2796088157019296

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

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(o4)C)O

Canonical_SMILES Cc1ccc(o1)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C21H18N2O4S/c1-13-7-8-15(27-13)11-22-20(25)17-18(24)19-16(9-10-28-19)23(21(17)26)12-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H18N2O4S/c1-13-7-8-15(27-13)11-22-20(25)17-18(24)19-16(9-10-28-19)23(21(17)26)12-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,22,25)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,21,20,13,10,14,11,16,15,12,18,17,23,22,27,25,24,26,28/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d8;d4s5;s8;d11;d6;d7;s12;d15;s16;s16;s13;s10;s14;s11s17s20;s18s21;d17;d18;s13s14;s15;s9s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s23;s27;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-4.193,3.8303,0;-3.5196,3.089,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;-3.6945,4.6971,0;-2.6054,3.4981,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-4.1056,5.6087,0;.8675,-1.4978,0;-1.738,3.0007,0;.868,-.4978,0;-.8705,2.5032,0;-.8653,-.5013,0;-1.732,1.0007,0;-2.7144,4.4968,0;.868,3.2638,0;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;-4.6901,3.7765,0;-3.6221,2.5996,0;2.8483,-.788,0;3.7858,.5023,0;-4.5614,5.4032,0;-3.6498,5.8143,0;-4.3112,6.0645,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.4892,3.4344,0;-1.9867,2.5669,0;-.4382,2.7545,0;.435,3.5138,0;

Duplicates CHEMBL5199494

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199494.sdf

Formula	C₂₁H₁₈N₂O₄S
MW	394.44
InChIKey	PPNCNUFSBHVKET-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.0392
PSA	112.71
MR	108.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.42088
PM7_Total_Energy_ev	-4551.67603
PM7_Electronic_Energy_ev	-36875.72962
PM7_Dipole_Debye	6.7167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	384.78
PM7_COSMO_Volue_cubic_ang	448.85
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.2796088157019296
OPENEYE_Name	4-benzyl-7-hydroxy-~{N}-[(5-methyl-2-furyl)methyl]-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(o4)C)O
Canonical_SMILES	Cc1ccc(o1)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C21H18N2O4S/c1-13-7-8-15(27-13)11-22-20(25)17-18(24)19-16(9-10-28-19)23(21(17)26)12-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H18N2O4S/c1-13-7-8-15(27-13)11-22-20(25)17-18(24)19-16(9-10-28-19)23(21(17)26)12-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,22,25)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,21,20,13,10,14,11,16,15,12,18,17,23,22,27,25,24,26,28/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d8;d4s5;s8;d11;d6;d7;s12;d15;s16;s16;s13;s10;s14;s11s17s20;s18s21;d17;d18;s13s14;s15;s9s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s23;s27;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-4.193,3.8303,0;-3.5196,3.089,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;1.736,-.0012,0;1.736,1.0058,0;-3.6945,4.6971,0;-2.6054,3.4981,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-4.1056,5.6087,0;.8675,-1.4978,0;-1.738,3.0007,0;.868,-.4978,0;-.8705,2.5032,0;-.8653,-.5013,0;-1.732,1.0007,0;-2.7144,4.4968,0;.868,3.2638,0;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;-4.6901,3.7765,0;-3.6221,2.5996,0;2.8483,-.788,0;3.7858,.5023,0;-4.5614,5.4032,0;-3.6498,5.8143,0;-4.3112,6.0645,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.4892,3.4344,0;-1.9867,2.5669,0;-.4382,2.7545,0;.435,3.5138,0;
Duplicates	CHEMBL5199494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199494.sdf