CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190779 (2533038)

Formula C₂₁H₁₆FN₃O₄S₂

MW 457.5

InChIKey ROAIPNNKXZKIAG-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 3.7

logP 6.2831

PSA 121.99

MR 115.928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.20974

PM7_Total_Energy_ev -5352.93078

PM7_Electronic_Energy_ev -46500.50314

PM7_Dipole_Debye 8.53812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 358.3

PM7_COSMO_Volue_cubic_ang 489.44

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.797386497129889

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

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cccc(c4)F

Canonical_SMILES Fc1cccc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2

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

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

AuxInfo 1/0/N:1,3,2,4,5,6,9,7,8,11,10,14,13,12,15,19,17,18,20,21,16,29,22,23,24,25,26,27,28,30,31/E:(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSSHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;d3;s1;s3;;;s4;s5s6;d15;s7d12;d8s12;s9d13;d11s13;d10s16;d14s16;s17;s18;;;;;s19;s20s23d25d26;s21s24d27d28;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;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;-1.0768,8.164,0;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 CHEMBL5190779

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190779.sdf

Formula	C₂₁H₁₆FN₃O₄S₂
MW	457.5
InChIKey	ROAIPNNKXZKIAG-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	3.7
logP	6.2831
PSA	121.99
MR	115.928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.20974
PM7_Total_Energy_ev	-5352.93078
PM7_Electronic_Energy_ev	-46500.50314
PM7_Dipole_Debye	8.53812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	358.3
PM7_COSMO_Volue_cubic_ang	489.44
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.797386497129889
OPENEYE_Name	~{N}-[3-[(3-fluorophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cccc(c4)F
Canonical_SMILES	Fc1cccc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
InChI	1/C21H16FN3O4S2/c22-16-7-2-10-19(13-16)30(26,27)24-17-8-3-9-18(14-17)25-31(28,29)20-11-1-5-15-6-4-12-23-21(15)20/h1-14,24-25H
InChI_3D	1S/C21H16FN3O4S2/c22-16-7-2-10-19(13-16)30(26,27)24-17-8-3-9-18(14-17)25-31(28,29)20-11-1-5-15-6-4-12-23-21(15)20/h1-14,24-25H
AuxInfo	1/0/N:1,3,2,4,5,6,9,7,8,11,10,14,13,12,15,19,17,18,20,21,16,29,22,23,24,25,26,27,28,30,31/E:(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSSHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;d3;s1;s3;;;s4;s5s6;d15;s7d12;d8s12;s9d13;d11s13;d10s16;d14s16;s17;s18;;;;;s19;s20s23d25d26;s21s24d27d28;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;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;-1.0768,8.164,0;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	CHEMBL5190779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190779.sdf