CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107163 (7622)

Formula C₂₄H₂₄N₄O₄S

MW 464.54

InChIKey LMTQTHHZBBPTKH-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 6.3179

PSA 131.79

MR 131.263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.72101

PM7_Total_Energy_ev -5373.43589

PM7_Electronic_Energy_ev -47403.3767

PM7_Dipole_Debye 2.96301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -2.055

PM7_COSMO_Area_square_ang 454.16

PM7_COSMO_Volue_cubic_ang 532.09

PM7_Electron_Affinity_ev 2.055

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 6.337

PM7_Global_Hardness_ev 3.1685

PM7_Global_Softness_ev 0.31560675398453525

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -0.792125

PM7_Electrophilicity_ev 4.305657606122771

OPENEYE_Name 9-[2-methoxy-4-(propylsulfonylamino)anilino]acridine-4-carboxamide

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

Canonical_SMILES CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2C(=O)N

InChI 1/C24H24N4O4S/c1-3-13-33(30,31)28-15-11-12-20(21(14-15)32-2)27-22-16-7-4-5-10-19(16)26-23-17(22)8-6-9-18(23)24(25)29/h4-12,14,28H,3,13H2,1-2H3,(H2,25,29)(H,26,27)/f/h27H,25H2

InChI_3D 1S/C24H24N4O4S/c1-3-13-33(30,31)28-15-11-12-20(21(14-15)32-2)27-22-16-7-4-5-10-19(16)26-23-17(22)8-6-9-18(23)24(25)29/h4-12,14,28H,3,13H2,1-2H3,(H2,25,29)(H,26,27)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,24,10,16,11,12,13,14,17,19,18,15,20,26,25,27,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s21;s23;s14d15;s20;s17s18;s16;d20;;;s19s22;s24s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;/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;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;-2.215,8.982,0;1.9365,5.6376,0;-2.2079,7.982,0;-2.2008,6.982,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;-2.1867,4.9821,0;3.4746,-3.0059,0;-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,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;-1.715,8.9855,0;-2.715,8.9784,0;-2.2185,9.482,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-2.7079,7.9785,0;-1.7079,7.9855,0;-2.7008,6.9785,0;-1.7008,6.9856,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL107163;CHEMBL3229108_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107163.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107163.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107163.sdf

Formula	C₂₄H₂₄N₄O₄S
MW	464.54
InChIKey	LMTQTHHZBBPTKH-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	6.3179
PSA	131.79
MR	131.263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.72101
PM7_Total_Energy_ev	-5373.43589
PM7_Electronic_Energy_ev	-47403.3767
PM7_Dipole_Debye	2.96301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-2.055
PM7_COSMO_Area_square_ang	454.16
PM7_COSMO_Volue_cubic_ang	532.09
PM7_Electron_Affinity_ev	2.055
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	6.337
PM7_Global_Hardness_ev	3.1685
PM7_Global_Softness_ev	0.31560675398453525
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-0.792125
PM7_Electrophilicity_ev	4.305657606122771
OPENEYE_Name	9-[2-methoxy-4-(propylsulfonylamino)anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2C(=O)N
InChI	1/C24H24N4O4S/c1-3-13-33(30,31)28-15-11-12-20(21(14-15)32-2)27-22-16-7-4-5-10-19(16)26-23-17(22)8-6-9-18(23)24(25)29/h4-12,14,28H,3,13H2,1-2H3,(H2,25,29)(H,26,27)/f/h27H,25H2
InChI_3D	1S/C24H24N4O4S/c1-3-13-33(30,31)28-15-11-12-20(21(14-15)32-2)27-22-16-7-4-5-10-19(16)26-23-17(22)8-6-9-18(23)24(25)29/h4-12,14,28H,3,13H2,1-2H3,(H2,25,29)(H,26,27)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,24,10,16,11,12,13,14,17,19,18,15,20,26,25,27,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s21;s23;s14d15;s20;s17s18;s16;d20;;;s19s22;s24s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;/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;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;-2.215,8.982,0;1.9365,5.6376,0;-2.2079,7.982,0;-2.2008,6.982,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;-2.1867,4.9821,0;3.4746,-3.0059,0;-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,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;-1.715,8.9855,0;-2.715,8.9784,0;-2.2185,9.482,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-2.7079,7.9785,0;-1.7079,7.9855,0;-2.7008,6.9785,0;-1.7008,6.9856,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL107163;CHEMBL3229108_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107163.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107163.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107163.sdf