CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189917 (2532062)

Formula C₂₁H₁₆FN₃O₄S₂

MW 457.5

InChIKey OJWZUTLPXBKNPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 6.2831

PSA 121.99

MR 115.928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.06256

PM7_Total_Energy_ev -5352.75319

PM7_Electronic_Energy_ev -44209.09757

PM7_Dipole_Debye 12.46661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.802

PM7_COSMO_Area_square_ang 389.31

PM7_COSMO_Volue_cubic_ang 487.65

PM7_Electron_Affinity_ev 1.802

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 4.077691481380439

OPENEYE_Name ~{N}-[3-[(2-fluorophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1ccc(c(c1)F)S(=O)(=O)Nc2cccc(c2)NS(=O)(=O)c3cccc4c3nccc4

Canonical_SMILES Fc1ccccc1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2

InChI 1/C21H16FN3O4S2/c22-18-10-1-2-11-19(18)30(26,27)24-16-8-4-9-17(14-16)25-31(28,29)20-12-3-6-15-7-5-13-23-21(15)20/h1-14,24-25H

InChI_3D 1S/C21H16FN3O4S2/c22-18-10-1-2-11-19(18)30(26,27)24-16-8-4-9-17(14-16)25-31(28,29)20-12-3-6-15-7-5-13-23-21(15)20/h1-14,24-25H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,14,13,15,18,17,19,21,20,16,29,22,24,23,27,28,25,26,31,30/E:(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d5;d4;s4;s1;s2;s3;;s5;s6s7;d15;s8d13;d9s13;d10;d12s16;d11s19;d14s16;s17;s18;;;;;s19;s20s23d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;/rC:9.1172,5.5283,0;9.1216,4.5283,0;;3.2516,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;8.2519,6.0296,0;8.2518,4.0244,0;0,1.0089,0;3.2575,3.8922,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;7.3821,5.5257,0;.8707,1.5185,0;7.3776,4.5206,0;2.6125,1.5125,0;.8707,3.5185,0;5.647,3.5181,0;-.1293,2.5185,0;1.8707,2.5185,0;7.0136,3.154,0;6.0111,4.8846,0;6.5168,6.027,0;.8707,2.5185,0;6.5123,4.0193,0;9.5499,5.7789,0;9.5553,4.2795,0;-.4326,-.2506,0;3.2501,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;8.2519,6.5296,0;8.254,3.5244,0;-.4338,1.2576,0;3.2568,3.3922,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;

Duplicates CHEMBL5189917

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189917.sdf

Formula	C₂₁H₁₆FN₃O₄S₂
MW	457.5
InChIKey	OJWZUTLPXBKNPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	6.2831
PSA	121.99
MR	115.928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.06256
PM7_Total_Energy_ev	-5352.75319
PM7_Electronic_Energy_ev	-44209.09757
PM7_Dipole_Debye	12.46661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.802
PM7_COSMO_Area_square_ang	389.31
PM7_COSMO_Volue_cubic_ang	487.65
PM7_Electron_Affinity_ev	1.802
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	4.077691481380439
OPENEYE_Name	~{N}-[3-[(2-fluorophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1ccc(c(c1)F)S(=O)(=O)Nc2cccc(c2)NS(=O)(=O)c3cccc4c3nccc4
Canonical_SMILES	Fc1ccccc1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
InChI	1/C21H16FN3O4S2/c22-18-10-1-2-11-19(18)30(26,27)24-16-8-4-9-17(14-16)25-31(28,29)20-12-3-6-15-7-5-13-23-21(15)20/h1-14,24-25H
InChI_3D	1S/C21H16FN3O4S2/c22-18-10-1-2-11-19(18)30(26,27)24-16-8-4-9-17(14-16)25-31(28,29)20-12-3-6-15-7-5-13-23-21(15)20/h1-14,24-25H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,14,13,15,18,17,19,21,20,16,29,22,24,23,27,28,25,26,31,30/E:(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d5;d4;s4;s1;s2;s3;;s5;s6s7;d15;s8d13;d9s13;d10;d12s16;d11s19;d14s16;s17;s18;;;;;s19;s20s23d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;/rC:9.1172,5.5283,0;9.1216,4.5283,0;;3.2516,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;8.2519,6.0296,0;8.2518,4.0244,0;0,1.0089,0;3.2575,3.8922,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;7.3821,5.5257,0;.8707,1.5185,0;7.3776,4.5206,0;2.6125,1.5125,0;.8707,3.5185,0;5.647,3.5181,0;-.1293,2.5185,0;1.8707,2.5185,0;7.0136,3.154,0;6.0111,4.8846,0;6.5168,6.027,0;.8707,2.5185,0;6.5123,4.0193,0;9.5499,5.7789,0;9.5553,4.2795,0;-.4326,-.2506,0;3.2501,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;8.2519,6.5296,0;8.254,3.5244,0;-.4338,1.2576,0;3.2568,3.3922,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;
Duplicates	CHEMBL5189917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189917.sdf