CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108268 (8835)

Formula C₂₀H₁₆FN₃O₂S

MW 381.43

InChIKey VXPWXDYHYZFYRO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.869

PSA 79.47

MR 107.02

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.83317

PM7_Total_Energy_ev -4462.64531

PM7_Electronic_Energy_ev -33847.21036

PM7_Dipole_Debye 6.35217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -1.952

PM7_COSMO_Area_square_ang 365.25

PM7_COSMO_Volue_cubic_ang 424.47

PM7_Electron_Affinity_ev 1.952

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 6.433

PM7_Global_Hardness_ev 3.2165

PM7_Global_Softness_ev 0.310896937665164

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -0.804125

PM7_Electrophilicity_ev 4.152555922586663

OPENEYE_Name ~{N}-[4-[(2-fluoroacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)F)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES Fc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1

InChI 1/C20H16FN3O2S/c1-27(25,26)24-15-9-7-14(8-10-15)22-20-16-4-2-3-5-18(16)23-19-11-6-13(21)12-17(19)20/h2-12,24H,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H16FN3O2S/c1-27(25,26)24-15-9-7-14(8-10-15)22-20-16-4-2-3-5-18(16)23-19-11-6-13(21)12-17(19)20/h2-12,24H,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,4,10,6,7,8,9,5,11,19,16,17,12,13,14,15,18,26,22,21,23,24,25,27/E:(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s11;d4s12;s5s13;s6d7;s8d9;s12d13;s10d11;;s14d15;s16s18;s17;;;s19;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;5.2154,.0028,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;6.0818,.5022,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,-1.2557,0;4.3406,1.0094,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL108268

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108268.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108268.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108268.sdf

Formula	C₂₀H₁₆FN₃O₂S
MW	381.43
InChIKey	VXPWXDYHYZFYRO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.869
PSA	79.47
MR	107.02
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.83317
PM7_Total_Energy_ev	-4462.64531
PM7_Electronic_Energy_ev	-33847.21036
PM7_Dipole_Debye	6.35217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-1.952
PM7_COSMO_Area_square_ang	365.25
PM7_COSMO_Volue_cubic_ang	424.47
PM7_Electron_Affinity_ev	1.952
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	6.433
PM7_Global_Hardness_ev	3.2165
PM7_Global_Softness_ev	0.310896937665164
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-0.804125
PM7_Electrophilicity_ev	4.152555922586663
OPENEYE_Name	~{N}-[4-[(2-fluoroacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)F)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	Fc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1
InChI	1/C20H16FN3O2S/c1-27(25,26)24-15-9-7-14(8-10-15)22-20-16-4-2-3-5-18(16)23-19-11-6-13(21)12-17(19)20/h2-12,24H,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H16FN3O2S/c1-27(25,26)24-15-9-7-14(8-10-15)22-20-16-4-2-3-5-18(16)23-19-11-6-13(21)12-17(19)20/h2-12,24H,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,4,10,6,7,8,9,5,11,19,16,17,12,13,14,15,18,26,22,21,23,24,25,27/E:(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s11;d4s12;s5s13;s6d7;s8d9;s12d13;s10d11;;s14d15;s16s18;s17;;;s19;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;5.2154,.0028,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;6.0818,.5022,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,-1.2557,0;4.3406,1.0094,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL108268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108268.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108268.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108268.sdf