CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186745 (2528620)

Formula C₂₃H₁₇N₃O₅S

MW 447.46

InChIKey LUAPFMXYSAOVDA-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 -61.93764

PM7_Total_Energy_ev -5264.40805

PM7_Electronic_Energy_ev -42068.38921

PM7_Dipole_Debye 2.81607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.614

PM7_COSMO_Area_square_ang 430.47

PM7_COSMO_Volue_cubic_ang 482.27

PM7_Electron_Affinity_ev 1.614

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.7962510271158587

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

SMILES c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)Nc5cccc(c5)S(=O)(=O)N

Canonical_SMILES O=C(c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)Nc1cccc(c1)S(=O)(=O)N

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

AuxInfo 1/1/N:1,2,3,7,9,4,6,5,8,10,12,11,23,14,17,20,13,15,16,21,18,19,22,25,26,24,27,28,29,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;d5;s3;;;;d4;s5d10;d11s13;d6s13;s7d12;s8;s10d18;d9s12;s11s14;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;2.5779,-4.5065,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;2.5879,-3.5065,0;5.2317,3.0046,0;3.4449,-5.0152,0;5.2181,.993,0;3.4805,-.0073,0;4.3229,-3.5188,0;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;4.3218,-4.5239,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;2.6125,1.5125,0;6.0468,-5.5361,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.6782,-5.8925,0;5.6904,-4.1675,0;7.0561,2.7954,0;7.0451,1.166,0;5.1843,-5.03,0;-.4326,-.2506,0;-.4338,1.2576,0;2.1428,-4.7528,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;2.1566,-3.2535,0;5.235,3.5046,0;3.4399,-5.5152,0;5.2145,.4931,0;3.9121,-.2597,0;4.757,-3.2706,0;8.0164,2.3089,0;8.0119,1.6398,0;6.0433,-6.0361,0;6.4816,-5.2891,0;3.8959,-1.7625,0;

Duplicates CHEMBL5186745

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186745.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186745.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186745.sdf

Formula	C₂₃H₁₇N₃O₅S
MW	447.46
InChIKey	LUAPFMXYSAOVDA-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	-61.93764
PM7_Total_Energy_ev	-5264.40805
PM7_Electronic_Energy_ev	-42068.38921
PM7_Dipole_Debye	2.81607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.614
PM7_COSMO_Area_square_ang	430.47
PM7_COSMO_Volue_cubic_ang	482.27
PM7_Electron_Affinity_ev	1.614
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.7962510271158587
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-~{N}-(3-sulfamoylphenyl)quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)Nc5cccc(c5)S(=O)(=O)N
Canonical_SMILES	O=C(c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C23H17N3O5S/c24-32(28,29)16-5-3-4-15(11-16)25-23(27)18-12-20(26-19-7-2-1-6-17(18)19)14-8-9-21-22(10-14)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)16-5-3-4-15(11-16)25-23(27)18-12-20(26-19-7-2-1-6-17(18)19)14-8-9-21-22(10-14)31-13-30-21/h1-12H,13H2,(H,25,27)(H2,24,28,29)
AuxInfo	1/1/N:1,2,3,7,9,4,6,5,8,10,12,11,23,14,17,20,13,15,16,21,18,19,22,25,26,24,27,28,29,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;d5;s3;;;;d4;s5d10;d11s13;d6s13;s7d12;s8;s10d18;d9s12;s11s14;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;2.5779,-4.5065,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;2.5879,-3.5065,0;5.2317,3.0046,0;3.4449,-5.0152,0;5.2181,.993,0;3.4805,-.0073,0;4.3229,-3.5188,0;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;4.3218,-4.5239,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;2.6125,1.5125,0;6.0468,-5.5361,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.6782,-5.8925,0;5.6904,-4.1675,0;7.0561,2.7954,0;7.0451,1.166,0;5.1843,-5.03,0;-.4326,-.2506,0;-.4338,1.2576,0;2.1428,-4.7528,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;2.1566,-3.2535,0;5.235,3.5046,0;3.4399,-5.5152,0;5.2145,.4931,0;3.9121,-.2597,0;4.757,-3.2706,0;8.0164,2.3089,0;8.0119,1.6398,0;6.0433,-6.0361,0;6.4816,-5.2891,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5186745
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186745.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186745.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186745.sdf