CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108399 (8980)

Formula C₂₂H₂₁N₃O₃S

MW 407.49

InChIKey XLHLDHWNJBUAON-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 6.0469

PSA 88.7

MR 118.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.24665

PM7_Total_Energy_ev -4605.19429

PM7_Electronic_Energy_ev -39101.96769

PM7_Dipole_Debye 6.92609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 389.45

PM7_COSMO_Volue_cubic_ang 466.42

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 6.563

PM7_Global_Hardness_ev 3.2815

PM7_Global_Softness_ev 0.30473868657626085

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.820375

PM7_Electrophilicity_ev 3.719113248514399

OPENEYE_Name ~{N}-[3-methoxy-4-[(1-methylacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3c(cccc3n2)C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1c(C)ccc2)NS(=O)(=O)C

InChI 1/C22H21N3O3S/c1-14-7-6-10-19-21(14)22(16-8-4-5-9-17(16)23-19)24-18-12-11-15(13-20(18)28-2)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)/f/h24H

InChI_3D 1S/C22H21N3O3S/c1-14-7-6-10-19-21(14)22(16-8-4-5-9-17(16)23-19)24-18-12-11-15(13-20(18)28-2)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,2,3,5,4,6,7,8,9,10,13,16,11,14,17,15,19,12,18,23,24,25,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s2;d3;;d8;;d4;;d5s12;d6s11;s7s12;s8d10;s9;s11d12;s10d17;s13;;;s14d15;s17s18;s16;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;4.3385,2.2594,0;1.9365,5.6376,0;-2.2008,6.982,0;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;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;3.8385,2.2585,0;4.8385,2.2603,0;4.3376,2.7594,0;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;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL108399;CHEMBL1202969_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108399.sdf

Formula	C₂₂H₂₁N₃O₃S
MW	407.49
InChIKey	XLHLDHWNJBUAON-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	6.0469
PSA	88.7
MR	118.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.24665
PM7_Total_Energy_ev	-4605.19429
PM7_Electronic_Energy_ev	-39101.96769
PM7_Dipole_Debye	6.92609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	389.45
PM7_COSMO_Volue_cubic_ang	466.42
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	6.563
PM7_Global_Hardness_ev	3.2815
PM7_Global_Softness_ev	0.30473868657626085
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.820375
PM7_Electrophilicity_ev	3.719113248514399
OPENEYE_Name	~{N}-[3-methoxy-4-[(1-methylacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3c(cccc3n2)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1c(C)ccc2)NS(=O)(=O)C
InChI	1/C22H21N3O3S/c1-14-7-6-10-19-21(14)22(16-8-4-5-9-17(16)23-19)24-18-12-11-15(13-20(18)28-2)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)/f/h24H
InChI_3D	1S/C22H21N3O3S/c1-14-7-6-10-19-21(14)22(16-8-4-5-9-17(16)23-19)24-18-12-11-15(13-20(18)28-2)25-29(3,26)27/h4-13,25H,1-3H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,2,3,5,4,6,7,8,9,10,13,16,11,14,17,15,19,12,18,23,24,25,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s2;d3;;d8;;d4;;d5s12;d6s11;s7s12;s8d10;s9;s11d12;s10d17;s13;;;s14d15;s17s18;s16;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;4.3385,2.2594,0;1.9365,5.6376,0;-2.2008,6.982,0;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;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;3.8385,2.2585,0;4.8385,2.2603,0;4.3376,2.7594,0;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;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL108399;CHEMBL1202969_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108399.sdf