CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107096 (7540)

Formula C₂₄H₂₄N₄O₄S

MW 464.54

InChIKey FHPVVJBIQKPSNM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 5.4403

PSA 109.01

MR 131.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.86184

PM7_Total_Energy_ev -5372.8365

PM7_Electronic_Energy_ev -47863.3224

PM7_Dipole_Debye 2.94137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -1.856

PM7_COSMO_Area_square_ang 445.83

PM7_COSMO_Volue_cubic_ang 537.45

PM7_Electron_Affinity_ev 1.856

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 6.428

PM7_Global_Hardness_ev 3.214

PM7_Global_Softness_ev 0.3111387678904792

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -0.8035

PM7_Electrophilicity_ev 3.998895457373989

OPENEYE_Name 9-[4-(methanesulfonamido)-2-methoxy-anilino]-~{N},~{N}-dimethyl-acridine-4-carboxamide

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

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)N(C)C)NS(=O)(=O)C

InChI 1/C24H24N4O4S/c1-28(2)24(29)18-10-7-9-17-22(16-8-5-6-11-19(16)25-23(17)18)26-20-13-12-15(14-21(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H24N4O4S/c1-28(2)24(29)18-10-7-9-17-22(16-8-5-6-11-19(16)25-23(17)18)26-20-13-12-15(14-21(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,25,26)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,17,19,18,15,20,25,26,27,28,29,30,31,32,33/E:(1,2)(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;;;;;s14d15;s17s18;s16;s20s21s22;d20;;;s19s23;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/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;4.3404,-3.2568,0;5.2049,-4.7577,0;6.0724,-3.2586,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;5.2059,-3.7577,0;3.4739,-3.7559,0;-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;4.7049,-4.7572,0;5.7049,-4.7582,0;5.2044,-5.2577,0;6.322,-3.6919,0;5.8229,-2.8253,0;6.5057,-3.009,0;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;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL107096;CHEMBL3251876_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107096.sdf

Formula	C₂₄H₂₄N₄O₄S
MW	464.54
InChIKey	FHPVVJBIQKPSNM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	5.4403
PSA	109.01
MR	131.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.86184
PM7_Total_Energy_ev	-5372.8365
PM7_Electronic_Energy_ev	-47863.3224
PM7_Dipole_Debye	2.94137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-1.856
PM7_COSMO_Area_square_ang	445.83
PM7_COSMO_Volue_cubic_ang	537.45
PM7_Electron_Affinity_ev	1.856
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	6.428
PM7_Global_Hardness_ev	3.214
PM7_Global_Softness_ev	0.3111387678904792
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-0.8035
PM7_Electrophilicity_ev	3.998895457373989
OPENEYE_Name	9-[4-(methanesulfonamido)-2-methoxy-anilino]-~{N},~{N}-dimethyl-acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N(C)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)N(C)C)NS(=O)(=O)C
InChI	1/C24H24N4O4S/c1-28(2)24(29)18-10-7-9-17-22(16-8-5-6-11-19(16)25-23(17)18)26-20-13-12-15(14-21(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H24N4O4S/c1-28(2)24(29)18-10-7-9-17-22(16-8-5-6-11-19(16)25-23(17)18)26-20-13-12-15(14-21(20)32-3)27-33(4,30)31/h5-14,27H,1-4H3,(H,25,26)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,17,19,18,15,20,25,26,27,28,29,30,31,32,33/E:(1,2)(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;;;;;s14d15;s17s18;s16;s20s21s22;d20;;;s19s23;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/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;4.3404,-3.2568,0;5.2049,-4.7577,0;6.0724,-3.2586,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;5.2059,-3.7577,0;3.4739,-3.7559,0;-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;4.7049,-4.7572,0;5.7049,-4.7582,0;5.2044,-5.2577,0;6.322,-3.6919,0;5.8229,-2.8253,0;6.5057,-3.009,0;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;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL107096;CHEMBL3251876_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107096.sdf