CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108454 (9046)

Formula C₂₂H₂₁N₃O₃S

MW 407.49

InChIKey SPMXAUDSAYVFOR-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 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 3.41

logP 6.1286

PSA 88.7

MR 118.361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.23731

PM7_Total_Energy_ev -4605.19815

PM7_Electronic_Energy_ev -38559.62689

PM7_Dipole_Debye 2.05741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -1.675

PM7_COSMO_Area_square_ang 402.25

PM7_COSMO_Volue_cubic_ang 470.76

PM7_Electron_Affinity_ev 1.675

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 6.45

PM7_Global_Hardness_ev 3.225

PM7_Global_Softness_ev 0.31007751937984496

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.80625

PM7_Electrophilicity_ev 3.722480620155039

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]ethanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CC

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)CC

InChI 1/C22H21N3O3S/c1-3-29(26,27)25-15-12-13-20(21(14-15)28-2)24-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14,25H,3H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C22H21N3O3S/c1-3-29(26,27)25-15-12-13-20(21(14-15)28-2)24-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14,25H,3H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s20;s14d15;s17s18;s16;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;3.0309,1.7579,0;-2.6159,3.979,0;

Duplicates CHEMBL108454;CHEMBL1966038_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108454.sdf

Formula	C₂₂H₂₁N₃O₃S
MW	407.49
InChIKey	SPMXAUDSAYVFOR-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	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	3.41
logP	6.1286
PSA	88.7
MR	118.361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.23731
PM7_Total_Energy_ev	-4605.19815
PM7_Electronic_Energy_ev	-38559.62689
PM7_Dipole_Debye	2.05741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-1.675
PM7_COSMO_Area_square_ang	402.25
PM7_COSMO_Volue_cubic_ang	470.76
PM7_Electron_Affinity_ev	1.675
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	6.45
PM7_Global_Hardness_ev	3.225
PM7_Global_Softness_ev	0.31007751937984496
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.80625
PM7_Electrophilicity_ev	3.722480620155039
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CC
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)CC
InChI	1/C22H21N3O3S/c1-3-29(26,27)25-15-12-13-20(21(14-15)28-2)24-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14,25H,3H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C22H21N3O3S/c1-3-29(26,27)25-15-12-13-20(21(14-15)28-2)24-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14,25H,3H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s20;s14d15;s17s18;s16;;;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;3.0309,1.7579,0;-2.6159,3.979,0;
Duplicates	CHEMBL108454;CHEMBL1966038_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108454.sdf