CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106287 (6610)

Formula C₂₃H₂₃N₃O₃S

MW 421.51

InChIKey JIPHRWGYVSZDDJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

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 3.71

logP 6.437

PSA 88.7

MR 123.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.38794

PM7_Total_Energy_ev -4755.31235

PM7_Electronic_Energy_ev -40877.28338

PM7_Dipole_Debye 2.73331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.061

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 420.18

PM7_COSMO_Volue_cubic_ang 491.1

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 8.061

PM7_Energy_Gap_ev 6.449

PM7_Global_Hardness_ev 3.2245

PM7_Global_Softness_ev 0.31012560086835167

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -0.806125

PM7_Electrophilicity_ev 3.6271875096914252

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

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

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C)NS(=O)(=O)CC

InChI 1/C23H23N3O3S/c1-4-30(27,28)26-16-12-13-20(21(14-16)29-3)25-23-17-9-5-6-11-19(17)24-22-15(2)8-7-10-18(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H23N3O3S/c1-4-30(27,28)26-16-12-13-20(21(14-16)29-3)25-23-17-9-5-6-11-19(17)24-22-15(2)8-7-10-18(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:21,20,22,23,1,2,3,6,4,5,7,8,9,10,13,16,11,12,14,17,19,15,18,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s21;s14d15;s17s18;s16;;;s19s22;s23s26d27d28;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;5.2158,-1.0053,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;-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;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;-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 CHEMBL106287

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106287.sdf

Formula	C₂₃H₂₃N₃O₃S
MW	421.51
InChIKey	JIPHRWGYVSZDDJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
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	3.71
logP	6.437
PSA	88.7
MR	123.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.38794
PM7_Total_Energy_ev	-4755.31235
PM7_Electronic_Energy_ev	-40877.28338
PM7_Dipole_Debye	2.73331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.061
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	420.18
PM7_COSMO_Volue_cubic_ang	491.1
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	8.061
PM7_Energy_Gap_ev	6.449
PM7_Global_Hardness_ev	3.2245
PM7_Global_Softness_ev	0.31012560086835167
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-0.806125
PM7_Electrophilicity_ev	3.6271875096914252
OPENEYE_Name	~{N}-[3-methoxy-4-[(4-methylacridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)NS(=O)(=O)CC
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C)NS(=O)(=O)CC
InChI	1/C23H23N3O3S/c1-4-30(27,28)26-16-12-13-20(21(14-16)29-3)25-23-17-9-5-6-11-19(17)24-22-15(2)8-7-10-18(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H23N3O3S/c1-4-30(27,28)26-16-12-13-20(21(14-16)29-3)25-23-17-9-5-6-11-19(17)24-22-15(2)8-7-10-18(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:21,20,22,23,1,2,3,6,4,5,7,8,9,10,13,16,11,12,14,17,19,15,18,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s21;s14d15;s17s18;s16;;;s19s22;s23s26d27d28;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;5.2158,-1.0053,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;-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;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;-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	CHEMBL106287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106287.sdf