CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105862_t0 (6113)

Formula C₂₀H₁₆N₆O₂S

MW 404.45

InChIKey SKXCLBMELDCBLB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 6.0115

PSA 115.68

MR 114.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.57462

PM7_Total_Energy_ev -4553.30252

PM7_Electronic_Energy_ev -37160.04118

PM7_Dipole_Debye 6.42261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -2.055

PM7_COSMO_Area_square_ang 376.83

PM7_COSMO_Volue_cubic_ang 458.7

PM7_Electron_Affinity_ev 2.055

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 6.373

PM7_Global_Hardness_ev 3.1865

PM7_Global_Softness_ev 0.3138239447669857

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -0.796625

PM7_Electrophilicity_ev 4.3108931821748

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

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)N=[N+]=[N-])Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES N=[N]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1

InChI 1/C20H16N6O2S/c1-29(27,28)25-14-8-6-13(7-9-14)22-20-16-4-2-3-5-18(16)23-19-11-10-15(24-26-21)12-17(19)20/h2-12,25H,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H17N6O2S/c1-29(27,28)25-14-8-6-13(7-9-14)22-20-16-4-2-3-5-18(16)23-19-11-10-15(24-26-21)12-17(19)20/h2-12,21,25H,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,4,7,8,9,10,6,5,11,17,18,16,12,13,14,15,19,21,25,22,23,26,24,27,28,29/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:26.5,29.6/rA:45nCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s6d11;s7d8;s9d10;s12d13;;;s14d15;s16;d21d23;s17s19;s18;;;s20s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-3.9103,3.2445,0;7.8131,-.499,0;2.6038,-1.5046,0;6.0818,.5022,0;6.9475,.0016,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;-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;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;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 CHEMBL105862_t0;CHEMBL105862_t1;CHEMBL1202974_m2_t0;CHEMBL1202974_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105862_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105862_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105862_t0.sdf

Formula	C₂₀H₁₆N₆O₂S
MW	404.45
InChIKey	SKXCLBMELDCBLB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	6.0115
PSA	115.68
MR	114.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.57462
PM7_Total_Energy_ev	-4553.30252
PM7_Electronic_Energy_ev	-37160.04118
PM7_Dipole_Debye	6.42261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-2.055
PM7_COSMO_Area_square_ang	376.83
PM7_COSMO_Volue_cubic_ang	458.7
PM7_Electron_Affinity_ev	2.055
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	6.373
PM7_Global_Hardness_ev	3.1865
PM7_Global_Softness_ev	0.3138239447669857
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-0.796625
PM7_Electrophilicity_ev	4.3108931821748
OPENEYE_Name	~{N}-[4-[(2-azidoacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)N=[N+]=[N-])Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	N=[N]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1
InChI	1/C20H16N6O2S/c1-29(27,28)25-14-8-6-13(7-9-14)22-20-16-4-2-3-5-18(16)23-19-11-10-15(24-26-21)12-17(19)20/h2-12,25H,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H17N6O2S/c1-29(27,28)25-14-8-6-13(7-9-14)22-20-16-4-2-3-5-18(16)23-19-11-10-15(24-26-21)12-17(19)20/h2-12,21,25H,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,4,7,8,9,10,6,5,11,17,18,16,12,13,14,15,19,21,25,22,23,26,24,27,28,29/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:26.5,29.6/rA:45nCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s6d11;s7d8;s9d10;s12d13;;;s14d15;s16;d21d23;s17s19;s18;;;s20s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-3.9103,3.2445,0;7.8131,-.499,0;2.6038,-1.5046,0;6.0818,.5022,0;6.9475,.0016,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;-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;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;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	CHEMBL105862_t0;CHEMBL105862_t1;CHEMBL1202974_m2_t0;CHEMBL1202974_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105862_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105862_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105862_t0.sdf