CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198007 (2540909)

Formula C₂₂H₁₆F₃N₃O₅S₂

MW 523.51

InChIKey NBDJRAHHMZWWIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 7.0426

PSA 131.22

MR 122.653

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.81926

PM7_Total_Energy_ev -6703.068

PM7_Electronic_Energy_ev -58226.14665

PM7_Dipole_Debye 7.85883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -1.782

PM7_COSMO_Area_square_ang 390.95

PM7_COSMO_Volue_cubic_ang 544.84

PM7_Electron_Affinity_ev 1.782

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -5.446

PM7_Electronigativity_ev 5.446

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 4.04734115720524

OPENEYE_Name ~{N}-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4ccc(cc4)OC(F)(F)F

Canonical_SMILES FC(Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)(F)F

InChI 1/C22H16F3N3O5S2/c23-22(24,25)33-18-9-11-19(12-10-18)34(29,30)27-16-6-2-7-17(14-16)28-35(31,32)20-8-1-4-15-5-3-13-26-21(15)20/h1-14,27-28H

InChI_3D 1S/C22H16F3N3O5S2/c23-22(24,25)33-18-9-11-19(12-10-18)34(29,30)27-16-6-2-7-17(14-16)28-35(31,32)20-8-1-4-15-5-3-13-26-21(15)20/h1-14,27-28H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9,11,12,14,13,15,17,18,19,20,21,16,22,31,32,33,23,24,25,26,27,28,29,30,34,35/E:(9,10)(11,12)(23,24,25)(29,30)(31,32)/CRV:34.6,35.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSSHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;;;s1;d8;s9;;s3;s4s5;d15;s6d13;d7s13;s8d9;s11d12;d10s16;;d14s16;s17;s18;;;;;s19s22;s22;s22;s22;s20s24d26d27;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;/rC:;4.1302,4.3987,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;.6604,10.1627,0;-.2093,8.6614,0;0,1.0089,0;1.5302,9.6589,0;.6605,8.1576,0;2.3922,5.3986,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.2627,5.9012,0;2.3862,4.3935,0;-.205,9.6615,0;1.5346,8.6537,0;.8707,1.5185,0;-2.586,10.0399,0;2.6125,1.5125,0;3.2652,7.6512,0;.8707,3.5185,0;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;-1.7192,10.5387,0;-2.0872,9.1732,0;-3.0847,10.9067,0;-3.4527,9.5412,0;2.3999,8.1525,0;.8707,2.5185,0;-.4326,-.2506,0;4.5636,4.1493,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;.6604,10.6627,0;-.643,8.4127,0;-.4338,1.2576,0;1.9628,9.9095,0;.6583,7.6576,0;1.9599,5.6499,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;

Duplicates CHEMBL5198007

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198007.sdf

Formula	C₂₂H₁₆F₃N₃O₅S₂
MW	523.51
InChIKey	NBDJRAHHMZWWIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	7.0426
PSA	131.22
MR	122.653
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.81926
PM7_Total_Energy_ev	-6703.068
PM7_Electronic_Energy_ev	-58226.14665
PM7_Dipole_Debye	7.85883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-1.782
PM7_COSMO_Area_square_ang	390.95
PM7_COSMO_Volue_cubic_ang	544.84
PM7_Electron_Affinity_ev	1.782
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-5.446
PM7_Electronigativity_ev	5.446
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	4.04734115720524
OPENEYE_Name	~{N}-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4ccc(cc4)OC(F)(F)F
Canonical_SMILES	FC(Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)(F)F
InChI	1/C22H16F3N3O5S2/c23-22(24,25)33-18-9-11-19(12-10-18)34(29,30)27-16-6-2-7-17(14-16)28-35(31,32)20-8-1-4-15-5-3-13-26-21(15)20/h1-14,27-28H
InChI_3D	1S/C22H16F3N3O5S2/c23-22(24,25)33-18-9-11-19(12-10-18)34(29,30)27-16-6-2-7-17(14-16)28-35(31,32)20-8-1-4-15-5-3-13-26-21(15)20/h1-14,27-28H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9,11,12,14,13,15,17,18,19,20,21,16,22,31,32,33,23,24,25,26,27,28,29,30,34,35/E:(9,10)(11,12)(23,24,25)(29,30)(31,32)/CRV:34.6,35.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSSHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;;;s1;d8;s9;;s3;s4s5;d15;s6d13;d7s13;s8d9;s11d12;d10s16;;d14s16;s17;s18;;;;;s19s22;s22;s22;s22;s20s24d26d27;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;/rC:;4.1302,4.3987,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;.6604,10.1627,0;-.2093,8.6614,0;0,1.0089,0;1.5302,9.6589,0;.6605,8.1576,0;2.3922,5.3986,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.2627,5.9012,0;2.3862,4.3935,0;-.205,9.6615,0;1.5346,8.6537,0;.8707,1.5185,0;-2.586,10.0399,0;2.6125,1.5125,0;3.2652,7.6512,0;.8707,3.5185,0;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;-1.7192,10.5387,0;-2.0872,9.1732,0;-3.0847,10.9067,0;-3.4527,9.5412,0;2.3999,8.1525,0;.8707,2.5185,0;-.4326,-.2506,0;4.5636,4.1493,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;.6604,10.6627,0;-.643,8.4127,0;-.4338,1.2576,0;1.9628,9.9095,0;.6583,7.6576,0;1.9599,5.6499,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;
Duplicates	CHEMBL5198007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198007.sdf