CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108220 (8783)

Formula C₂₄H₂₅N₃O₃S

MW 435.54

InChIKey XJEOXUXDETYOBA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

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 4.09

logP 6.8619

PSA 88.7

MR 128.134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.79817

PM7_Total_Energy_ev -4905.32997

PM7_Electronic_Energy_ev -43036.73521

PM7_Dipole_Debye 2.60318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 438.15

PM7_COSMO_Volue_cubic_ang 515.43

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 6.494

PM7_Global_Hardness_ev 3.247

PM7_Global_Softness_ev 0.3079765937788728

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.81175

PM7_Electrophilicity_ev 3.6102500769941486

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)C(C)C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)C(C)C)NS(=O)(=O)C

InChI 1/C24H25N3O3S/c1-15(2)16-9-11-19-22(13-16)25-20-8-6-5-7-18(20)24(19)26-21-12-10-17(14-23(21)30-3)27-31(4,28)29/h5-15,27H,1-4H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H25N3O3S/c1-15(2)16-9-11-19-22(13-16)25-20-8-6-5-7-18(20)24(19)26-21-12-10-17(14-23(21)30-3)27-31(4,28)29/h5-15,27H,1-4H3,(H,25,26)

AuxInfo 1/1/N:20,21,22,23,1,2,3,6,5,7,4,8,9,10,24,13,16,11,12,14,17,15,19,18,25,26,27,28,29,30,31/E:(1,2)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;;;s13s20s21;s14d15;s17s18;s16;;;s19s22;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;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;5.5804,-2.3717,0;6.5822,-.6407,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0813,-1.5062,0;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;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;6.0132,-2.6222,0;5.33,-2.8045,0;5.1477,-2.1213,0;7.015,-.8911,0;6.1495,-.3902,0;6.8327,-.2079,0;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;6.5141,-1.7566,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL108220

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108220.sdf

Formula	C₂₄H₂₅N₃O₃S
MW	435.54
InChIKey	XJEOXUXDETYOBA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
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	4.09
logP	6.8619
PSA	88.7
MR	128.134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.79817
PM7_Total_Energy_ev	-4905.32997
PM7_Electronic_Energy_ev	-43036.73521
PM7_Dipole_Debye	2.60318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	438.15
PM7_COSMO_Volue_cubic_ang	515.43
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	6.494
PM7_Global_Hardness_ev	3.247
PM7_Global_Softness_ev	0.3079765937788728
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.81175
PM7_Electrophilicity_ev	3.6102500769941486
OPENEYE_Name	~{N}-[4-[(3-isopropylacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)C(C)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)C(C)C)NS(=O)(=O)C
InChI	1/C24H25N3O3S/c1-15(2)16-9-11-19-22(13-16)25-20-8-6-5-7-18(20)24(19)26-21-12-10-17(14-23(21)30-3)27-31(4,28)29/h5-15,27H,1-4H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H25N3O3S/c1-15(2)16-9-11-19-22(13-16)25-20-8-6-5-7-18(20)24(19)26-21-12-10-17(14-23(21)30-3)27-31(4,28)29/h5-15,27H,1-4H3,(H,25,26)
AuxInfo	1/1/N:20,21,22,23,1,2,3,6,5,7,4,8,9,10,24,13,16,11,12,14,17,15,19,18,25,26,27,28,29,30,31/E:(1,2)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;;;s13s20s21;s14d15;s17s18;s16;;;s19s22;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;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;5.5804,-2.3717,0;6.5822,-.6407,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0813,-1.5062,0;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;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;6.0132,-2.6222,0;5.33,-2.8045,0;5.1477,-2.1213,0;7.015,-.8911,0;6.1495,-.3902,0;6.8327,-.2079,0;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;6.5141,-1.7566,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL108220
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108220.sdf