CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190869 (2533128)

Formula C₁₅H₁₆N₂O₅S

MW 336.36

InChIKey LOQMVWHXOYKAQM-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 2.4196

PSA 115.92

MR 88.547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.33776

PM7_Total_Energy_ev -4084.24721

PM7_Electronic_Energy_ev -29393.56977

PM7_Dipole_Debye 9.23963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -1.589

PM7_COSMO_Area_square_ang 314.58

PM7_COSMO_Volue_cubic_ang 358.53

PM7_Electron_Affinity_ev 1.589

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.6075

PM7_Electronigativity_ev 5.6075

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.912412125171084

OPENEYE_Name 4-oxo-6-(1-piperidylsulfonyl)-1~{H}-quinoline-3-carboxylic acid

SMILES c1cc(cc2c1[nH]cc(c2=O)C(=O)O)S(=O)(=O)N3CCCCC3

Canonical_SMILES OC(=O)c1c[nH]c2c(c1=O)cc(cc2)S(=O)(=O)N1CCCCC1

InChI 1/C15H16N2O5S/c18-14-11-8-10(23(21,22)17-6-2-1-3-7-17)4-5-13(11)16-9-12(14)15(19)20/h4-5,8-9H,1-3,6-7H2,(H,16,18)(H,19,20)/f/h16,19H

InChI_3D 1S/C15H16N2O5S/c18-14-11-8-10(23(21,22)17-6-2-1-3-7-17)4-5-13(11)16-9-12(14)15(19)20/h4-5,8-9H,1-3,6-7H2,(H,16,18)(H,19,20)

AuxInfo 1/1/N:11,12,13,2,1,14,15,3,7,6,4,9,5,8,10,16,17,18,19,22,20,21,23/E:(2,3)(6,7)(19,20)(21,22)/F:11,12,13,2,1,14,15,3,7,6,4,9,5,8,10,16,17,18,22,19,20,21,23/E:(2,3)(6,7)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;s9;;s11;s11;s12;s13;s5s7;s14s15;d8;d10;;;s10;s6s17d20d21;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4702,-2.0103,0;-3.4745,-1.0103,0;-2.6048,-2.5115,0;-2.6047,-.5064,0;-1.735,-2.0077,0;2.6125,1.5125,0;-1.7306,-1.0025,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.364,-1.3666,0;-1.3666,.364,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-3.6409,-2.4802,0;-3.9628,-1.9247,0;-3.9666,-1.0988,0;-3.6467,-.5408,0;-2.2832,-2.8944,0;-2.9264,-2.8944,0;-2.9274,-.1245,0;-2.2854,-.1216,0;-1.2424,-1.9221,0;-1.5643,-2.4776,0;2.614,2.0125,0;5.6441,-.2694,0;

Duplicates CHEMBL5190869

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190869.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190869.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190869.sdf

Formula	C₁₅H₁₆N₂O₅S
MW	336.36
InChIKey	LOQMVWHXOYKAQM-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	2.4196
PSA	115.92
MR	88.547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.33776
PM7_Total_Energy_ev	-4084.24721
PM7_Electronic_Energy_ev	-29393.56977
PM7_Dipole_Debye	9.23963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-1.589
PM7_COSMO_Area_square_ang	314.58
PM7_COSMO_Volue_cubic_ang	358.53
PM7_Electron_Affinity_ev	1.589
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.6075
PM7_Electronigativity_ev	5.6075
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.912412125171084
OPENEYE_Name	4-oxo-6-(1-piperidylsulfonyl)-1~{H}-quinoline-3-carboxylic acid
SMILES	c1cc(cc2c1[nH]cc(c2=O)C(=O)O)S(=O)(=O)N3CCCCC3
Canonical_SMILES	OC(=O)c1c[nH]c2c(c1=O)cc(cc2)S(=O)(=O)N1CCCCC1
InChI	1/C15H16N2O5S/c18-14-11-8-10(23(21,22)17-6-2-1-3-7-17)4-5-13(11)16-9-12(14)15(19)20/h4-5,8-9H,1-3,6-7H2,(H,16,18)(H,19,20)/f/h16,19H
InChI_3D	1S/C15H16N2O5S/c18-14-11-8-10(23(21,22)17-6-2-1-3-7-17)4-5-13(11)16-9-12(14)15(19)20/h4-5,8-9H,1-3,6-7H2,(H,16,18)(H,19,20)
AuxInfo	1/1/N:11,12,13,2,1,14,15,3,7,6,4,9,5,8,10,16,17,18,19,22,20,21,23/E:(2,3)(6,7)(19,20)(21,22)/F:11,12,13,2,1,14,15,3,7,6,4,9,5,8,10,16,17,18,22,19,20,21,23/E:(2,3)(6,7)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;s9;;s11;s11;s12;s13;s5s7;s14s15;d8;d10;;;s10;s6s17d20d21;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4702,-2.0103,0;-3.4745,-1.0103,0;-2.6048,-2.5115,0;-2.6047,-.5064,0;-1.735,-2.0077,0;2.6125,1.5125,0;-1.7306,-1.0025,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.364,-1.3666,0;-1.3666,.364,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-3.6409,-2.4802,0;-3.9628,-1.9247,0;-3.9666,-1.0988,0;-3.6467,-.5408,0;-2.2832,-2.8944,0;-2.9264,-2.8944,0;-2.9274,-.1245,0;-2.2854,-.1216,0;-1.2424,-1.9221,0;-1.5643,-2.4776,0;2.614,2.0125,0;5.6441,-.2694,0;
Duplicates	CHEMBL5190869
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190869.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190869.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190869.sdf