CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108732 (9354)

Formula C₂₅H₂₆N₄O₅S

MW 494.56

InChIKey CEWLBXFJVVETBI-AWUDZLTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 6.0831

PSA 141.02

MR 137.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.35935

PM7_Total_Energy_ev -5818.3594

PM7_Electronic_Energy_ev -53128.89949

PM7_Dipole_Debye 4.24365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -1.983

PM7_COSMO_Area_square_ang 467.78

PM7_COSMO_Volue_cubic_ang 565.52

PM7_Electron_Affinity_ev 1.983

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 6.331

PM7_Global_Hardness_ev 3.1655

PM7_Global_Softness_ev 0.31590586005370397

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -0.791375

PM7_Electrophilicity_ev 4.18686656926236

OPENEYE_Name 4-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-4-yl]oxybutanamide

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

Canonical_SMILES COc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2)OCCCC(=O)N)NS(=O)(=O)C

InChI 1/C25H26N4O5S/c1-33-22-15-16(29-35(2,31)32)12-13-20(22)28-24-17-7-3-4-9-19(17)27-25-18(24)8-5-10-21(25)34-14-6-11-23(26)30/h3-5,7-10,12-13,15,29H,6,11,14H2,1-2H3,(H2,26,30)(H,27,28)/f/h28H,26H2

InChI_3D 1S/C25H26N4O5S/c1-33-22-15-16(29-35(2,31)32)12-13-20(22)28-24-17-7-3-4-9-19(17)27-25-18(24)8-5-10-21(25)34-14-6-11-23(26)30/h3-5,7-10,12-13,15,29H,6,11,14H2,1-2H3,(H2,26,30)(H,27,28)

AuxInfo 1/1/N:21,22,1,2,3,24,4,5,6,9,23,7,8,25,10,15,11,12,13,16,18,19,20,17,14,27,26,28,29,30,31,32,33,34,35/E:(31,32)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s23;s24;s13d14;s20;s16s17;s15;d20;;;s19s21;s18s25;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2158,-1.0053,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;4.1041,4.1409,0;7.8032,-4.5104,0;2.372,4.1414,0;7.3685,7.0076,0;6.9377,-4.0095,0;6.0722,-3.5086,0;5.2067,-3.0077,0;2.6038,-1.5046,0;8.6697,-4.0113,0;2.5965,2.2567,0;7.3651,5.0076,0;7.8022,-5.5104,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;4.3412,-2.5068,0;7.3668,6.0076,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,-1.2557,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;6.6872,-4.4422,0;7.1881,-3.5767,0;5.8217,-3.9413,0;6.3226,-3.0758,0;4.9562,-3.4404,0;5.4571,-2.5749,0;8.6703,-3.5113,0;9.1025,-4.2617,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL108732

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108732.sdf

Formula	C₂₅H₂₆N₄O₅S
MW	494.56
InChIKey	CEWLBXFJVVETBI-AWUDZLTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	6.0831
PSA	141.02
MR	137.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.35935
PM7_Total_Energy_ev	-5818.3594
PM7_Electronic_Energy_ev	-53128.89949
PM7_Dipole_Debye	4.24365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-1.983
PM7_COSMO_Area_square_ang	467.78
PM7_COSMO_Volue_cubic_ang	565.52
PM7_Electron_Affinity_ev	1.983
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	6.331
PM7_Global_Hardness_ev	3.1655
PM7_Global_Softness_ev	0.31590586005370397
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-0.791375
PM7_Electrophilicity_ev	4.18686656926236
OPENEYE_Name	4-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-4-yl]oxybutanamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OCCCC(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2)OCCCC(=O)N)NS(=O)(=O)C
InChI	1/C25H26N4O5S/c1-33-22-15-16(29-35(2,31)32)12-13-20(22)28-24-17-7-3-4-9-19(17)27-25-18(24)8-5-10-21(25)34-14-6-11-23(26)30/h3-5,7-10,12-13,15,29H,6,11,14H2,1-2H3,(H2,26,30)(H,27,28)/f/h28H,26H2
InChI_3D	1S/C25H26N4O5S/c1-33-22-15-16(29-35(2,31)32)12-13-20(22)28-24-17-7-3-4-9-19(17)27-25-18(24)8-5-10-21(25)34-14-6-11-23(26)30/h3-5,7-10,12-13,15,29H,6,11,14H2,1-2H3,(H2,26,30)(H,27,28)
AuxInfo	1/1/N:21,22,1,2,3,24,4,5,6,9,23,7,8,25,10,15,11,12,13,16,18,19,20,17,14,27,26,28,29,30,31,32,33,34,35/E:(31,32)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s23;s24;s13d14;s20;s16s17;s15;d20;;;s19s21;s18s25;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2158,-1.0053,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;4.1041,4.1409,0;7.8032,-4.5104,0;2.372,4.1414,0;7.3685,7.0076,0;6.9377,-4.0095,0;6.0722,-3.5086,0;5.2067,-3.0077,0;2.6038,-1.5046,0;8.6697,-4.0113,0;2.5965,2.2567,0;7.3651,5.0076,0;7.8022,-5.5104,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;4.3412,-2.5068,0;7.3668,6.0076,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,-1.2557,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;6.6872,-4.4422,0;7.1881,-3.5767,0;5.8217,-3.9413,0;6.3226,-3.0758,0;4.9562,-3.4404,0;5.4571,-2.5749,0;8.6703,-3.5113,0;9.1025,-4.2617,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL108732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108732.sdf