CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106145 (6450)

Formula C₂₃H₂₁N₃O₆S

MW 467.5

InChIKey KAUVAUWLTQBZTG-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 5.2019

PSA 135.23

MR 126.625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.68172

PM7_Total_Energy_ev -5613.76653

PM7_Electronic_Energy_ev -48234.14009

PM7_Dipole_Debye 3.53787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 435.05

PM7_COSMO_Volue_cubic_ang 518.27

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 3.8446457286432163

OPENEYE_Name 2-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-4-yl]oxyacetic acid

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OCC(=O)O)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2OCC(=O)O)NS(=O)(=O)C

InChI 1/C23H21N3O6S/c1-31-20-12-14(26-33(2,29)30)10-11-18(20)25-22-15-6-3-4-8-17(15)24-23-16(22)7-5-9-19(23)32-13-21(27)28/h3-12,26H,13H2,1-2H3,(H,24,25)(H,27,28)/f/h25,27H

InChI_3D 1S/C23H21N3O6S/c1-31-20-12-14(26-33(2,29)30)10-11-18(20)25-22-15-6-3-4-8-17(15)24-23-16(22)7-5-9-19(23)32-13-21(27)28/h3-12,26H,13H2,1-2H3,(H,24,25)(H,27,28)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,9,7,8,10,23,15,11,12,13,16,18,19,20,17,14,24,25,26,27,30,28,29,31,32,33/E:(27,28)(29,30)/F:21,22,1,2,3,4,5,6,9,7,8,10,23,15,11,12,13,16,18,19,20,17,14,24,25,26,30,27,28,29,31,32,33/E:(29,30)/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s13d14;s16s17;s15;d20;;;s20;s19s21;s18s23;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s30;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0789,4.1328,0;6.0722,-3.5086,0;1.9365,5.6376,0;-2.2008,6.982,0;5.2067,-3.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.0712,-4.5086,0;-3.1937,5.975,0;-1.1938,5.9891,0;6.9387,-3.0095,0;1.9421,4.6376,0;4.3412,-2.5068,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;4.9562,-3.4404,0;5.4571,-2.5749,0;3.0289,2.5078,0;-2.6179,4.729,0;7.3715,-3.2599,0;

Duplicates CHEMBL106145;CHEMBL1202971_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106145.sdf

Formula	C₂₃H₂₁N₃O₆S
MW	467.5
InChIKey	KAUVAUWLTQBZTG-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	5.2019
PSA	135.23
MR	126.625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.68172
PM7_Total_Energy_ev	-5613.76653
PM7_Electronic_Energy_ev	-48234.14009
PM7_Dipole_Debye	3.53787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	435.05
PM7_COSMO_Volue_cubic_ang	518.27
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	3.8446457286432163
OPENEYE_Name	2-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-4-yl]oxyacetic acid
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OCC(=O)O)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2OCC(=O)O)NS(=O)(=O)C
InChI	1/C23H21N3O6S/c1-31-20-12-14(26-33(2,29)30)10-11-18(20)25-22-15-6-3-4-8-17(15)24-23-16(22)7-5-9-19(23)32-13-21(27)28/h3-12,26H,13H2,1-2H3,(H,24,25)(H,27,28)/f/h25,27H
InChI_3D	1S/C23H21N3O6S/c1-31-20-12-14(26-33(2,29)30)10-11-18(20)25-22-15-6-3-4-8-17(15)24-23-16(22)7-5-9-19(23)32-13-21(27)28/h3-12,26H,13H2,1-2H3,(H,24,25)(H,27,28)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,9,7,8,10,23,15,11,12,13,16,18,19,20,17,14,24,25,26,27,30,28,29,31,32,33/E:(27,28)(29,30)/F:21,22,1,2,3,4,5,6,9,7,8,10,23,15,11,12,13,16,18,19,20,17,14,24,25,26,30,27,28,29,31,32,33/E:(29,30)/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s13d14;s16s17;s15;d20;;;s20;s19s21;s18s23;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s30;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0789,4.1328,0;6.0722,-3.5086,0;1.9365,5.6376,0;-2.2008,6.982,0;5.2067,-3.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.0712,-4.5086,0;-3.1937,5.975,0;-1.1938,5.9891,0;6.9387,-3.0095,0;1.9421,4.6376,0;4.3412,-2.5068,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;4.9562,-3.4404,0;5.4571,-2.5749,0;3.0289,2.5078,0;-2.6179,4.729,0;7.3715,-3.2599,0;
Duplicates	CHEMBL106145;CHEMBL1202971_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106145.sdf