CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188068_t0 (2530004)

Formula C₂₁H₁₆N₄O₆S₂

MW 484.5

InChIKey IFYWMLWZIADCQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 6.4668

PSA 171.65

MR 123.212

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.36398

PM7_Total_Energy_ev -5660.92932

PM7_Electronic_Energy_ev -48475.17986

PM7_Dipole_Debye 13.3036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -1.849

PM7_COSMO_Area_square_ang 407.51

PM7_COSMO_Volue_cubic_ang 512.93

PM7_Electron_Affinity_ev 1.849

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -5.5915

PM7_Electronigativity_ev 5.5915

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 4.177003640614562

OPENEYE_Name ~{N}-[3-[(3-nitrophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cccc(c4)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2

InChI 1/C21H16N4O6S2/c26-25(27)18-9-3-10-19(14-18)32(28,29)23-16-7-2-8-17(13-16)24-33(30,31)20-11-1-5-15-6-4-12-22-21(15)20/h1-14,23-24H

InChI_3D 1S/C21H17N4O6S2/c26-25(27)18-9-3-10-19(14-18)32(28,29)23-16-7-2-8-17(13-16)24-33(30,31)20-11-1-5-15-6-4-12-22-21(15)20/h1-14,23-24H,(H,26,27)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,14,12,13,15,17,18,19,20,21,16,22,23,24,25,26,27,28,29,30,31,32,33/E:(26,27)(28,29)(30,31)/CRV:25.5,32.6,33.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSSHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;d3;s1;s3;;;s4;s5s6;d15;s7d12;d8s12;s9d13;d11s13;d10s16;d14s16;s17;s18;s19;s25;d25;;;;;s20s23d28d29;s21s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;/rC:;4.1302,4.3987,0;.6604,10.1627,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;-.205,9.6615,0;0,1.0089,0;1.5302,9.6589,0;2.3922,5.3986,0;.6605,8.1576,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.2627,5.9012,0;2.3862,4.3935,0;-.2093,8.6614,0;1.5346,8.6537,0;.8707,1.5185,0;2.6125,1.5125,0;3.2652,7.6512,0;.8707,3.5185,0;-1.0768,8.164,0;-1.0797,7.164,0;-1.9413,8.6665,0;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;2.3999,8.1525,0;.8707,2.5185,0;-.4326,-.2506,0;4.5636,4.1493,0;.6604,10.6627,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;-.6376,9.9121,0;-.4338,1.2576,0;1.9628,9.9095,0;1.9599,5.6499,0;.6583,7.6576,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;

Duplicates CHEMBL5188068_t0;CHEMBL5188068_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188068_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188068_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188068_t0.sdf

Formula	C₂₁H₁₆N₄O₆S₂
MW	484.5
InChIKey	IFYWMLWZIADCQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	6.4668
PSA	171.65
MR	123.212
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.36398
PM7_Total_Energy_ev	-5660.92932
PM7_Electronic_Energy_ev	-48475.17986
PM7_Dipole_Debye	13.3036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-1.849
PM7_COSMO_Area_square_ang	407.51
PM7_COSMO_Volue_cubic_ang	512.93
PM7_Electron_Affinity_ev	1.849
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-5.5915
PM7_Electronigativity_ev	5.5915
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	4.177003640614562
OPENEYE_Name	~{N}-[3-[(3-nitrophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cccc(c4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
InChI	1/C21H16N4O6S2/c26-25(27)18-9-3-10-19(14-18)32(28,29)23-16-7-2-8-17(13-16)24-33(30,31)20-11-1-5-15-6-4-12-22-21(15)20/h1-14,23-24H
InChI_3D	1S/C21H17N4O6S2/c26-25(27)18-9-3-10-19(14-18)32(28,29)23-16-7-2-8-17(13-16)24-33(30,31)20-11-1-5-15-6-4-12-22-21(15)20/h1-14,23-24H,(H,26,27)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,14,12,13,15,17,18,19,20,21,16,22,23,24,25,26,27,28,29,30,31,32,33/E:(26,27)(28,29)(30,31)/CRV:25.5,32.6,33.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSSHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;d3;s1;s3;;;s4;s5s6;d15;s7d12;d8s12;s9d13;d11s13;d10s16;d14s16;s17;s18;s19;s25;d25;;;;;s20s23d28d29;s21s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;/rC:;4.1302,4.3987,0;.6604,10.1627,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;-.205,9.6615,0;0,1.0089,0;1.5302,9.6589,0;2.3922,5.3986,0;.6605,8.1576,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.2627,5.9012,0;2.3862,4.3935,0;-.2093,8.6614,0;1.5346,8.6537,0;.8707,1.5185,0;2.6125,1.5125,0;3.2652,7.6512,0;.8707,3.5185,0;-1.0768,8.164,0;-1.0797,7.164,0;-1.9413,8.6665,0;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;2.3999,8.1525,0;.8707,2.5185,0;-.4326,-.2506,0;4.5636,4.1493,0;.6604,10.6627,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;-.6376,9.9121,0;-.4338,1.2576,0;1.9628,9.9095,0;1.9599,5.6499,0;.6583,7.6576,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;
Duplicates	CHEMBL5188068_t0;CHEMBL5188068_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188068_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188068_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188068_t0.sdf