CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185126 (2526887)

Formula C₁₇H₁₅N₃O₄S

MW 357.38

InChIKey NDNZEVXFMRNEPY-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

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 1.35

logP 3.9972

PSA 119.76

MR 93.4436

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.02668

PM7_Total_Energy_ev -4206.06872

PM7_Electronic_Energy_ev -30088.78962

PM7_Dipole_Debye 7.39685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.727

PM7_COSMO_Area_square_ang 348.43

PM7_COSMO_Volue_cubic_ang 388.12

PM7_Electron_Affinity_ev 1.727

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -5.491

PM7_Electronigativity_ev 5.491

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 4.0051914187035065

OPENEYE_Name 8-methoxy-~{N}-(4-sulfamoylphenyl)quinoline-2-carboxamide

SMILES c1cc2ccc(nc2c(c1)OC)C(=O)Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES COc1cccc2c1nc(cc2)C(=O)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C17H15N3O4S/c1-24-15-4-2-3-11-5-10-14(20-16(11)15)17(21)19-12-6-8-13(9-7-12)25(18,22)23/h2-10H,1H3,(H,19,21)(H2,18,22,23)/f/h19H,18H2

InChI_3D 1S/C17H15N3O4S/c1-24-15-4-2-3-11-5-10-14(20-16(11)15)17(21)19-12-6-8-13(9-7-12)25(18,22)23/h2-10H,1H3,(H,19,21)(H2,18,22,23)

AuxInfo 1/1/N:17,1,2,6,3,4,5,7,8,9,10,12,14,15,13,11,16,19,20,18,21,22,23,24,25/E:(6,7)(8,9)(22,23)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;s2s3;d10;s4d5;d6s11;s7d8;s9;s15;;s11d15;;s12s16;d16;;;s13s17;s14s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;s19;s20;/rC:;.8707,-.4993,0;2.6039,-.5053,0;5.2299,3.9922,0;6.0894,2.485,0;0,1.0089,0;6.1031,4.4901,0;6.9626,2.983,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.2275,2.9921,0;.8707,1.5185,0;6.9739,3.988,0;3.4848,1.0014,0;4.3535,1.4968,0;.0047,3.0185,0;2.6125,1.5125,0;8.7112,4.9788,0;4.3588,2.4968,0;5.2168,.9922,0;7.3472,5.3521,0;8.3379,3.6147,0;.8707,2.5185,0;7.8426,4.4834,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;4.7979,4.2438,0;6.086,1.985,0;-.4338,1.2576,0;6.1043,4.9901,0;7.3935,2.7294,0;3.9121,-.2597,0;-.2453,2.5855,0;.2547,3.4515,0;-.4283,3.2685,0;8.7139,5.4788,0;9.1429,4.7265,0;3.9271,2.7491,0;

Duplicates CHEMBL5185126

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185126.sdf

Formula	C₁₇H₁₅N₃O₄S
MW	357.38
InChIKey	NDNZEVXFMRNEPY-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
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	1.35
logP	3.9972
PSA	119.76
MR	93.4436
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.02668
PM7_Total_Energy_ev	-4206.06872
PM7_Electronic_Energy_ev	-30088.78962
PM7_Dipole_Debye	7.39685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.727
PM7_COSMO_Area_square_ang	348.43
PM7_COSMO_Volue_cubic_ang	388.12
PM7_Electron_Affinity_ev	1.727
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-5.491
PM7_Electronigativity_ev	5.491
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	4.0051914187035065
OPENEYE_Name	8-methoxy-~{N}-(4-sulfamoylphenyl)quinoline-2-carboxamide
SMILES	c1cc2ccc(nc2c(c1)OC)C(=O)Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	COc1cccc2c1nc(cc2)C(=O)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C17H15N3O4S/c1-24-15-4-2-3-11-5-10-14(20-16(11)15)17(21)19-12-6-8-13(9-7-12)25(18,22)23/h2-10H,1H3,(H,19,21)(H2,18,22,23)/f/h19H,18H2
InChI_3D	1S/C17H15N3O4S/c1-24-15-4-2-3-11-5-10-14(20-16(11)15)17(21)19-12-6-8-13(9-7-12)25(18,22)23/h2-10H,1H3,(H,19,21)(H2,18,22,23)
AuxInfo	1/1/N:17,1,2,6,3,4,5,7,8,9,10,12,14,15,13,11,16,19,20,18,21,22,23,24,25/E:(6,7)(8,9)(22,23)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;s2s3;d10;s4d5;d6s11;s7d8;s9;s15;;s11d15;;s12s16;d16;;;s13s17;s14s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;s19;s20;/rC:;.8707,-.4993,0;2.6039,-.5053,0;5.2299,3.9922,0;6.0894,2.485,0;0,1.0089,0;6.1031,4.4901,0;6.9626,2.983,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.2275,2.9921,0;.8707,1.5185,0;6.9739,3.988,0;3.4848,1.0014,0;4.3535,1.4968,0;.0047,3.0185,0;2.6125,1.5125,0;8.7112,4.9788,0;4.3588,2.4968,0;5.2168,.9922,0;7.3472,5.3521,0;8.3379,3.6147,0;.8707,2.5185,0;7.8426,4.4834,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;4.7979,4.2438,0;6.086,1.985,0;-.4338,1.2576,0;6.1043,4.9901,0;7.3935,2.7294,0;3.9121,-.2597,0;-.2453,2.5855,0;.2547,3.4515,0;-.4283,3.2685,0;8.7139,5.4788,0;9.1429,4.7265,0;3.9271,2.7491,0;
Duplicates	CHEMBL5185126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185126.sdf