CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108897 (9521)

Formula C₂₆H₂₈N₄O₄S

MW 492.59

InChIKey XPZQJWWFLVRIPT-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 6.6593

PSA 117.8

MR 140.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.68879

PM7_Total_Energy_ev -5673.11764

PM7_Electronic_Energy_ev -52196.9643

PM7_Dipole_Debye 5.56578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -2.044

PM7_COSMO_Area_square_ang 487.12

PM7_COSMO_Volue_cubic_ang 578.78

PM7_Electron_Affinity_ev 2.044

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 6.35

PM7_Global_Hardness_ev 3.175

PM7_Global_Softness_ev 0.31496062992125984

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -0.79375

PM7_Electrophilicity_ev 4.289442677165354

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

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

Canonical_SMILES CCCCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)C

InChI 1/C26H28N4O4S/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29)/f/h27,29H

InChI_3D 1S/C26H28N4O4S/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29)

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,8,9,26,10,16,11,12,13,14,17,19,18,15,20,30,27,28,29,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;s21;s24;s25;s14d15;s17s18;s16;s20s26;d20;;;s19s22;s23s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/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;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;4.3412,-2.5068,0;5.2025,-7.0077,0;2.372,4.1414,0;7.3685,7.0076,0;5.2036,-6.0077,0;5.2046,-5.0077,0;5.2056,-4.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2067,-3.0077,0;3.4746,-3.0059,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;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;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;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;4.7036,-6.0072,0;5.7036,-6.0082,0;4.7046,-5.0072,0;5.7046,-5.0082,0;4.7056,-4.0072,0;5.7056,-4.0082,0;2.1628,2.5055,0;7.7977,4.7568,0;5.6399,-2.7581,0;

Duplicates CHEMBL108897;CHEMBL3251523_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108897.sdf

Formula	C₂₆H₂₈N₄O₄S
MW	492.59
InChIKey	XPZQJWWFLVRIPT-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	6.6593
PSA	117.8
MR	140.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.68879
PM7_Total_Energy_ev	-5673.11764
PM7_Electronic_Energy_ev	-52196.9643
PM7_Dipole_Debye	5.56578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-2.044
PM7_COSMO_Area_square_ang	487.12
PM7_COSMO_Volue_cubic_ang	578.78
PM7_Electron_Affinity_ev	2.044
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	6.35
PM7_Global_Hardness_ev	3.175
PM7_Global_Softness_ev	0.31496062992125984
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-0.79375
PM7_Electrophilicity_ev	4.289442677165354
OPENEYE_Name	~{N}-butyl-9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCC)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	CCCCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)C
InChI	1/C26H28N4O4S/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29)/f/h27,29H
InChI_3D	1S/C26H28N4O4S/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29)
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,8,9,26,10,16,11,12,13,14,17,19,18,15,20,30,27,28,29,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;s21;s24;s25;s14d15;s17s18;s16;s20s26;d20;;;s19s22;s23s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/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;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;4.3412,-2.5068,0;5.2025,-7.0077,0;2.372,4.1414,0;7.3685,7.0076,0;5.2036,-6.0077,0;5.2046,-5.0077,0;5.2056,-4.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2067,-3.0077,0;3.4746,-3.0059,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;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;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;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;4.7036,-6.0072,0;5.7036,-6.0082,0;4.7046,-5.0072,0;5.7046,-5.0082,0;4.7056,-4.0072,0;5.7056,-4.0082,0;2.1628,2.5055,0;7.7977,4.7568,0;5.6399,-2.7581,0;
Duplicates	CHEMBL108897;CHEMBL3251523_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108897.sdf