CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199781 (2542776)

Formula C₂₄H₂₁N₃O₅S

MW 463.51

InChIKey KVPQTFAFTQASMG-SWUIVHNENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

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 3.06

logP 5.6728

PSA 128.99

MR 125.372

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.64224

PM7_Total_Energy_ev -5441.6738

PM7_Electronic_Energy_ev -45469.04621

PM7_Dipole_Debye 5.92809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 456.54

PM7_COSMO_Volue_cubic_ang 517.75

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 3.535463829208594

OPENEYE_Name 6-methoxy-2-(2-methoxyphenyl)-~{N}-(4-sulfamoylphenyl)quinoline-4-carboxamide

SMILES c1ccc(c(c1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc(cc4)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc2c(c1)c(cc(n2)c1ccccc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C24H21N3O5S/c1-31-16-9-12-21-19(13-16)20(14-22(27-21)18-5-3-4-6-23(18)32-2)24(28)26-15-7-10-17(11-8-15)33(25,29)30/h3-14H,1-2H3,(H,26,28)(H2,25,29,30)/f/h26H,25H2

InChI_3D 1S/C24H21N3O5S/c1-31-16-9-12-21-19(13-16)20(14-22(27-21)18-5-3-4-6-23(18)32-2)24(28)26-15-7-10-17(11-8-15)33(25,29)30/h3-14H,1-2H3,(H,26,28)(H2,25,29,30)

AuxInfo 1/1/N:23,24,1,2,3,7,5,6,8,9,10,4,11,12,17,18,20,14,13,15,16,21,19,22,26,27,25,28,29,30,31,32,33/E:(7,8)(10,11)(29,30)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;s11;d3;d12s13;s4d13;s5d6;s8d11;d7s14;s9d10;s12s14;s15;;;s16d21;;s17s22;d22;;;s18s23;s19s24;s20s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s26;s26;s27;/rC:5.2246,2.9974,0;6.0909,2.4978,0;4.3559,2.502,0;.8707,1.5185,0;2.5857,-3.5027,0;4.3207,-3.5124,0;6.0885,1.4926,0;0,1.0089,0;2.5801,-4.5079,0;4.3151,-4.5176,0;.8707,-.4993,0;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;;5.2198,.987,0;3.4448,-5.0205,0;3.4848,1.0014,0;2.5983,-1.5053,0;-1.732,-.0025,0;6.0822,-.5151,0;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;-.8653,-.5013,0;5.2174,-.013,0;3.4392,-6.0204,0;5.2257,3.4974,0;6.5241,2.7474,0;3.9238,2.7536,0;.8707,2.0185,0;2.1545,-3.2497,0;4.7547,-3.2642,0;6.5216,1.2429,0;-.4338,1.2576,0;2.145,-4.7542,0;4.7474,-4.7687,0;.8712,-.9993,0;3.9121,-.2597,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;6.3332,-.0826,0;5.8312,-.9475,0;6.5146,-.7661,0;2.9992,-7.268,0;3.8652,-7.2728,0;3.8959,-1.7625,0;

Duplicates CHEMBL5199781

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.sdf

Formula	C₂₄H₂₁N₃O₅S
MW	463.51
InChIKey	KVPQTFAFTQASMG-SWUIVHNENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
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	3.06
logP	5.6728
PSA	128.99
MR	125.372
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.64224
PM7_Total_Energy_ev	-5441.6738
PM7_Electronic_Energy_ev	-45469.04621
PM7_Dipole_Debye	5.92809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	456.54
PM7_COSMO_Volue_cubic_ang	517.75
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	3.535463829208594
OPENEYE_Name	6-methoxy-2-(2-methoxyphenyl)-~{N}-(4-sulfamoylphenyl)quinoline-4-carboxamide
SMILES	c1ccc(c(c1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc(cc4)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc2c(c1)c(cc(n2)c1ccccc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C24H21N3O5S/c1-31-16-9-12-21-19(13-16)20(14-22(27-21)18-5-3-4-6-23(18)32-2)24(28)26-15-7-10-17(11-8-15)33(25,29)30/h3-14H,1-2H3,(H,26,28)(H2,25,29,30)/f/h26H,25H2
InChI_3D	1S/C24H21N3O5S/c1-31-16-9-12-21-19(13-16)20(14-22(27-21)18-5-3-4-6-23(18)32-2)24(28)26-15-7-10-17(11-8-15)33(25,29)30/h3-14H,1-2H3,(H,26,28)(H2,25,29,30)
AuxInfo	1/1/N:23,24,1,2,3,7,5,6,8,9,10,4,11,12,17,18,20,14,13,15,16,21,19,22,26,27,25,28,29,30,31,32,33/E:(7,8)(10,11)(29,30)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;s11;d3;d12s13;s4d13;s5d6;s8d11;d7s14;s9d10;s12s14;s15;;;s16d21;;s17s22;d22;;;s18s23;s19s24;s20s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s26;s26;s27;/rC:5.2246,2.9974,0;6.0909,2.4978,0;4.3559,2.502,0;.8707,1.5185,0;2.5857,-3.5027,0;4.3207,-3.5124,0;6.0885,1.4926,0;0,1.0089,0;2.5801,-4.5079,0;4.3151,-4.5176,0;.8707,-.4993,0;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;;5.2198,.987,0;3.4448,-5.0205,0;3.4848,1.0014,0;2.5983,-1.5053,0;-1.732,-.0025,0;6.0822,-.5151,0;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;-.8653,-.5013,0;5.2174,-.013,0;3.4392,-6.0204,0;5.2257,3.4974,0;6.5241,2.7474,0;3.9238,2.7536,0;.8707,2.0185,0;2.1545,-3.2497,0;4.7547,-3.2642,0;6.5216,1.2429,0;-.4338,1.2576,0;2.145,-4.7542,0;4.7474,-4.7687,0;.8712,-.9993,0;3.9121,-.2597,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;6.3332,-.0826,0;5.8312,-.9475,0;6.5146,-.7661,0;2.9992,-7.268,0;3.8652,-7.2728,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5199781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.sdf