CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109126 (9783)

Formula C₂₃H₂₃N₃O₄S

MW 437.51

InChIKey AKUPRYXQZYARQV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 6.1372

PSA 97.93

MR 124.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.81083

PM7_Total_Energy_ev -5050.16691

PM7_Electronic_Energy_ev -43314.6863

PM7_Dipole_Debye 2.96521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.041

PM7_LUMO_Energy_ev -1.661

PM7_COSMO_Area_square_ang 429.78

PM7_COSMO_Volue_cubic_ang 501.24

PM7_Electron_Affinity_ev 1.661

PM7_Ionization_Energy_ev 8.041

PM7_Energy_Gap_ev 6.38

PM7_Global_Hardness_ev 3.19

PM7_Global_Softness_ev 0.31347962382445144

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.7975

PM7_Electrophilicity_ev 3.6884327586206895

OPENEYE_Name ~{N}-[4-[(4-ethoxyacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

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

Canonical_SMILES CCOc1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)C

InChI 1/C23H23N3O4S/c1-4-30-20-11-7-9-17-22(16-8-5-6-10-18(16)24-23(17)20)25-19-13-12-15(14-21(19)29-2)26-31(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H23N3O4S/c1-4-30-20-11-7-9-17-22(16-8-5-6-10-18(16)24-23(17)20)25-19-13-12-15(14-21(19)29-2)26-31(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,9,7,8,10,15,11,12,13,16,18,19,17,14,24,25,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s13d14;s16s17;s15;;;s19s21;s18s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/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;-3.1937,5.975,0;-1.1938,5.9891,0;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;6.3226,-3.0758,0;5.8217,-3.9413,0;6.5049,-3.759,0;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;5.4571,-2.5749,0;4.9562,-3.4404,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL109126

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109126.sdf

Formula	C₂₃H₂₃N₃O₄S
MW	437.51
InChIKey	AKUPRYXQZYARQV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	6.1372
PSA	97.93
MR	124.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.81083
PM7_Total_Energy_ev	-5050.16691
PM7_Electronic_Energy_ev	-43314.6863
PM7_Dipole_Debye	2.96521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.041
PM7_LUMO_Energy_ev	-1.661
PM7_COSMO_Area_square_ang	429.78
PM7_COSMO_Volue_cubic_ang	501.24
PM7_Electron_Affinity_ev	1.661
PM7_Ionization_Energy_ev	8.041
PM7_Energy_Gap_ev	6.38
PM7_Global_Hardness_ev	3.19
PM7_Global_Softness_ev	0.31347962382445144
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.7975
PM7_Electrophilicity_ev	3.6884327586206895
OPENEYE_Name	~{N}-[4-[(4-ethoxyacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OCC)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	CCOc1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)C
InChI	1/C23H23N3O4S/c1-4-30-20-11-7-9-17-22(16-8-5-6-10-18(16)24-23(17)20)25-19-13-12-15(14-21(19)29-2)26-31(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H23N3O4S/c1-4-30-20-11-7-9-17-22(16-8-5-6-10-18(16)24-23(17)20)25-19-13-12-15(14-21(19)29-2)26-31(3,27)28/h5-14,26H,4H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,9,7,8,10,15,11,12,13,16,18,19,17,14,24,25,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s13d14;s16s17;s15;;;s19s21;s18s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/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;-3.1937,5.975,0;-1.1938,5.9891,0;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;6.3226,-3.0758,0;5.8217,-3.9413,0;6.5049,-3.759,0;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;5.4571,-2.5749,0;4.9562,-3.4404,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL109126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109126.sdf