CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197564 (2540439)

Formula C₂₃H₁₇N₃O₅S

MW 447.46

InChIKey RUZZTBSPLOGDOG-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 5.3843

PSA 128.99

MR 118.451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.40718

PM7_Total_Energy_ev -5264.47987

PM7_Electronic_Energy_ev -41616.82539

PM7_Dipole_Debye 4.36534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 429.73

PM7_COSMO_Volue_cubic_ang 481.67

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 3.871806962891962

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-~{N}-(4-sulfamoylphenyl)quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)Nc5ccc(cc5)S(=O)(=O)N

Canonical_SMILES O=C(c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C23H17N3O5S/c24-32(28,29)16-8-6-15(7-9-16)25-23(27)18-12-20(26-19-4-2-1-3-17(18)19)14-5-10-21-22(11-14)31-13-30-21/h1-12H,13H2,(H,25,27)(H2,24,28,29)/f/h25H,24H2

InChI_3D 1S/C23H17N3O5S/c24-32(28,29)16-8-6-15(7-9-16)25-23(27)18-12-20(26-19-4-2-1-3-17(18)19)14-5-10-21-22(11-14)31-13-30-21/h1-12H,13H2,(H,25,27)(H2,24,28,29)

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,10,8,11,12,23,14,17,20,13,15,16,21,18,19,22,25,26,24,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;;d3;s4d11;d12s13;d5s13;s6d7;s8;s11d18;s9d10;s12s14;s15;;s16d21;;s17s22;d22;;;s18s23;s19s23;s20s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s25;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;2.5857,-3.5027,0;4.3207,-3.5124,0;5.2317,3.0046,0;2.5801,-4.5079,0;4.3151,-4.5176,0;5.2181,.993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.456,-3.0101,0;6.0962,2.4909,0;6.0894,1.4838,0;3.4448,-5.0205,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;2.6125,1.5125,0;3.4336,-7.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4392,-6.0149,0;4.4392,-6.026,0;7.0561,2.7954,0;7.0451,1.166,0;3.4392,-6.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;2.1545,-3.2497,0;4.7547,-3.2642,0;5.235,3.5046,0;2.145,-4.7542,0;4.7474,-4.7687,0;5.2145,.4931,0;3.9121,-.2597,0;8.0164,2.3089,0;8.0119,1.6398,0;2.9992,-7.268,0;3.8652,-7.2728,0;3.8959,-1.7625,0;

Duplicates CHEMBL5197564

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197564.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197564.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197564.sdf

Formula	C₂₃H₁₇N₃O₅S
MW	447.46
InChIKey	RUZZTBSPLOGDOG-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	5.3843
PSA	128.99
MR	118.451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.40718
PM7_Total_Energy_ev	-5264.47987
PM7_Electronic_Energy_ev	-41616.82539
PM7_Dipole_Debye	4.36534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	429.73
PM7_COSMO_Volue_cubic_ang	481.67
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	3.871806962891962
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-~{N}-(4-sulfamoylphenyl)quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)Nc5ccc(cc5)S(=O)(=O)N
Canonical_SMILES	O=C(c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C23H17N3O5S/c24-32(28,29)16-8-6-15(7-9-16)25-23(27)18-12-20(26-19-4-2-1-3-17(18)19)14-5-10-21-22(11-14)31-13-30-21/h1-12H,13H2,(H,25,27)(H2,24,28,29)/f/h25H,24H2
InChI_3D	1S/C23H17N3O5S/c24-32(28,29)16-8-6-15(7-9-16)25-23(27)18-12-20(26-19-4-2-1-3-17(18)19)14-5-10-21-22(11-14)31-13-30-21/h1-12H,13H2,(H,25,27)(H2,24,28,29)
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,10,8,11,12,23,14,17,20,13,15,16,21,18,19,22,25,26,24,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;;d3;s4d11;d12s13;d5s13;s6d7;s8;s11d18;s9d10;s12s14;s15;;s16d21;;s17s22;d22;;;s18s23;s19s23;s20s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s25;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;2.5857,-3.5027,0;4.3207,-3.5124,0;5.2317,3.0046,0;2.5801,-4.5079,0;4.3151,-4.5176,0;5.2181,.993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.456,-3.0101,0;6.0962,2.4909,0;6.0894,1.4838,0;3.4448,-5.0205,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;2.6125,1.5125,0;3.4336,-7.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4392,-6.0149,0;4.4392,-6.026,0;7.0561,2.7954,0;7.0451,1.166,0;3.4392,-6.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;2.1545,-3.2497,0;4.7547,-3.2642,0;5.235,3.5046,0;2.145,-4.7542,0;4.7474,-4.7687,0;5.2145,.4931,0;3.9121,-.2597,0;8.0164,2.3089,0;8.0119,1.6398,0;2.9992,-7.268,0;3.8652,-7.2728,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5197564
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197564.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197564.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197564.sdf