CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187695 (2529623)

Formula C₁₈H₁₅ClFN₃O₄S

MW 423.85

InChIKey VTMUAFBVXLPWIN-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 5.4491

PSA 119.76

MR 103.336

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.65437

PM7_Total_Energy_ev -5061.58307

PM7_Electronic_Energy_ev -39025.53373

PM7_Dipole_Debye 5.1726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -2.014

PM7_COSMO_Area_square_ang 376.39

PM7_COSMO_Volue_cubic_ang 448.15

PM7_Electron_Affinity_ev 2.014

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -5.5565

PM7_Electronigativity_ev 5.5565

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 4.3577547282992235

OPENEYE_Name ethyl 7-chloro-6-fluoro-4-(3-sulfamoylanilino)quinoline-3-carboxylate

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2c3cc(c(cc3ncc2C(=O)OCC)Cl)F

Canonical_SMILES CCOC(=O)c1cnc2c(c1Nc1cccc(c1)S(=O)(=O)N)cc(c(c2)Cl)F

InChI 1/C18H15ClFN3O4S/c1-2-27-18(24)13-9-22-16-8-14(19)15(20)7-12(16)17(13)23-10-4-3-5-11(6-10)28(21,25)26/h3-9H,2H2,1H3,(H,22,23)(H2,21,25,26)/f/h23H,21H2

InChI_3D 1S/C18H15ClFN3O4S/c1-2-27-18(24)13-9-22-16-8-14(19)15(20)7-12(16)17(13)23-10-4-3-5-11(6-10)28(21,25)26/h3-9H,2H2,1H3,(H,22,23)(H2,21,25,26)

AuxInfo 1/1/N:17,18,1,2,3,6,4,5,7,11,14,8,9,15,13,10,12,16,28,26,20,19,21,22,23,24,25,27/E:(25,26)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOFSClHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s7;d5s8;s2d6;s8d9;s4;d3s6;s5d13;s9;;s17;d7s10;;s11s12;d16;;;s16s18;s13;s14s20d23d24;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s20;s20;s21;/rC:-.6612,-3.1096,0;.2098,-2.6182,0;-.6683,-4.1148,0;.8707,-.4993,0;.8707,1.5185,0;1.0667,-4.127,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;1.0737,-3.1218,0;2.6039,-.5053,0;;.1956,-4.6286,0;0,1.0089,0;4.3437,-.5122,0;5.2238,1.9829,0;5.2181,.983,0;2.6125,1.5125,0;.1816,-6.6285,0;2.5941,-2.2553,0;4.3381,-1.5121,0;-.8114,-5.6215,0;1.1886,-5.6356,0;5.2125,-.017,0;-.8653,-.5013,0;.1886,-5.6286,0;-.8675,1.5063,0;-1.0921,-2.856,0;.2133,-2.1182,0;-1.1038,-4.3605,0;.8712,-.9993,0;.8707,2.0185,0;1.4987,-4.3787,0;3.9191,1.2491,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;4.7181,.9858,0;5.7181,.9802,0;-.2532,-6.8755,0;.6128,-6.8816,0;3.0258,-2.5077,0;

Duplicates CHEMBL5187695

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187695.sdf

Formula	C₁₈H₁₅ClFN₃O₄S
MW	423.85
InChIKey	VTMUAFBVXLPWIN-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	5.4491
PSA	119.76
MR	103.336
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.65437
PM7_Total_Energy_ev	-5061.58307
PM7_Electronic_Energy_ev	-39025.53373
PM7_Dipole_Debye	5.1726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-2.014
PM7_COSMO_Area_square_ang	376.39
PM7_COSMO_Volue_cubic_ang	448.15
PM7_Electron_Affinity_ev	2.014
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-5.5565
PM7_Electronigativity_ev	5.5565
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	4.3577547282992235
OPENEYE_Name	ethyl 7-chloro-6-fluoro-4-(3-sulfamoylanilino)quinoline-3-carboxylate
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2c3cc(c(cc3ncc2C(=O)OCC)Cl)F
Canonical_SMILES	CCOC(=O)c1cnc2c(c1Nc1cccc(c1)S(=O)(=O)N)cc(c(c2)Cl)F
InChI	1/C18H15ClFN3O4S/c1-2-27-18(24)13-9-22-16-8-14(19)15(20)7-12(16)17(13)23-10-4-3-5-11(6-10)28(21,25)26/h3-9H,2H2,1H3,(H,22,23)(H2,21,25,26)/f/h23H,21H2
InChI_3D	1S/C18H15ClFN3O4S/c1-2-27-18(24)13-9-22-16-8-14(19)15(20)7-12(16)17(13)23-10-4-3-5-11(6-10)28(21,25)26/h3-9H,2H2,1H3,(H,22,23)(H2,21,25,26)
AuxInfo	1/1/N:17,18,1,2,3,6,4,5,7,11,14,8,9,15,13,10,12,16,28,26,20,19,21,22,23,24,25,27/E:(25,26)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOFSClHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s7;d5s8;s2d6;s8d9;s4;d3s6;s5d13;s9;;s17;d7s10;;s11s12;d16;;;s16s18;s13;s14s20d23d24;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s20;s20;s21;/rC:-.6612,-3.1096,0;.2098,-2.6182,0;-.6683,-4.1148,0;.8707,-.4993,0;.8707,1.5185,0;1.0667,-4.127,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;1.0737,-3.1218,0;2.6039,-.5053,0;;.1956,-4.6286,0;0,1.0089,0;4.3437,-.5122,0;5.2238,1.9829,0;5.2181,.983,0;2.6125,1.5125,0;.1816,-6.6285,0;2.5941,-2.2553,0;4.3381,-1.5121,0;-.8114,-5.6215,0;1.1886,-5.6356,0;5.2125,-.017,0;-.8653,-.5013,0;.1886,-5.6286,0;-.8675,1.5063,0;-1.0921,-2.856,0;.2133,-2.1182,0;-1.1038,-4.3605,0;.8712,-.9993,0;.8707,2.0185,0;1.4987,-4.3787,0;3.9191,1.2491,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;4.7181,.9858,0;5.7181,.9802,0;-.2532,-6.8755,0;.6128,-6.8816,0;3.0258,-2.5077,0;
Duplicates	CHEMBL5187695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187695.sdf