CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108224 (8786)

Formula C₂₃H₂₁N₃O₄S

MW 435.5

InChIKey OUZJTVBYMOIFCQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.9066

PSA 105.77

MR 123.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.88379

PM7_Total_Energy_ev -5023.72093

PM7_Electronic_Energy_ev -42097.34613

PM7_Dipole_Debye 8.60145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -1.973

PM7_COSMO_Area_square_ang 425.81

PM7_COSMO_Volue_cubic_ang 496.62

PM7_Electron_Affinity_ev 1.973

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 6.505

PM7_Global_Hardness_ev 3.2525

PM7_Global_Softness_ev 0.3074558032282859

PM7_Chemical_Potential_ev -5.2255

PM7_Electronigativity_ev 5.2255

PM7_Back_Donation_Energy_ev -0.813125

PM7_Electrophilicity_ev 4.197671060722521

OPENEYE_Name ethyl 9-[4-(methanesulfonamido)anilino]acridine-4-carboxylate

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)OCC)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CCOC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)C

InChI 1/C23H21N3O4S/c1-3-30-23(27)19-9-6-8-18-21(17-7-4-5-10-20(17)25-22(18)19)24-15-11-13-16(14-12-15)26-31(2,28)29/h4-14,26H,3H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H21N3O4S/c1-3-30-23(27)19-9-6-8-18-21(17-7-4-5-10-20(17)25-22(18)19)24-15-11-13-16(14-12-15)26-31(2,28)29/h4-14,26H,3H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,14,15,19,16,20,25,24,26,27,28,29,30,31/E:(11,12)(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;s14;;;s21;s15d16;s17s19;s18;d20;;;s20s23;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;4.3412,-2.5068,0;5.2046,-5.0077,0;-3.9103,3.2445,0;5.2056,-4.0077,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;3.4746,-3.0059,0;-3.548,4.6115,0;-2.5433,2.8821,0;5.2067,-3.0077,0;-3.0456,3.7468,0;-.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;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.7046,-5.0082,0;4.7046,-5.0072,0;5.2041,-5.5077,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;4.7056,-4.0072,0;5.7056,-4.0082,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL108224

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108224.sdf

Formula	C₂₃H₂₁N₃O₄S
MW	435.5
InChIKey	OUZJTVBYMOIFCQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.9066
PSA	105.77
MR	123.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.88379
PM7_Total_Energy_ev	-5023.72093
PM7_Electronic_Energy_ev	-42097.34613
PM7_Dipole_Debye	8.60145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-1.973
PM7_COSMO_Area_square_ang	425.81
PM7_COSMO_Volue_cubic_ang	496.62
PM7_Electron_Affinity_ev	1.973
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	6.505
PM7_Global_Hardness_ev	3.2525
PM7_Global_Softness_ev	0.3074558032282859
PM7_Chemical_Potential_ev	-5.2255
PM7_Electronigativity_ev	5.2255
PM7_Back_Donation_Energy_ev	-0.813125
PM7_Electrophilicity_ev	4.197671060722521
OPENEYE_Name	ethyl 9-[4-(methanesulfonamido)anilino]acridine-4-carboxylate
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)OCC)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CCOC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)C
InChI	1/C23H21N3O4S/c1-3-30-23(27)19-9-6-8-18-21(17-7-4-5-10-20(17)25-22(18)19)24-15-11-13-16(14-12-15)26-31(2,28)29/h4-14,26H,3H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H21N3O4S/c1-3-30-23(27)19-9-6-8-18-21(17-7-4-5-10-20(17)25-22(18)19)24-15-11-13-16(14-12-15)26-31(2,28)29/h4-14,26H,3H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,14,15,19,16,20,25,24,26,27,28,29,30,31/E:(11,12)(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;s14;;;s21;s15d16;s17s19;s18;d20;;;s20s23;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;4.3412,-2.5068,0;5.2046,-5.0077,0;-3.9103,3.2445,0;5.2056,-4.0077,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;3.4746,-3.0059,0;-3.548,4.6115,0;-2.5433,2.8821,0;5.2067,-3.0077,0;-3.0456,3.7468,0;-.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;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.7046,-5.0082,0;4.7046,-5.0072,0;5.2041,-5.5077,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;4.7056,-4.0072,0;5.7056,-4.0082,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL108224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108224.sdf