CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106677 (7069)

Formula C₂₆H₂₈N₄O₄S

MW 492.59

InChIKey DEOCEPCXXBRRET-PDBGNUNENA-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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 7.0981

PSA 131.79

MR 140.877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.07134

PM7_Total_Energy_ev -5673.36709

PM7_Electronic_Energy_ev -51841.12474

PM7_Dipole_Debye 2.89378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -2.057

PM7_COSMO_Area_square_ang 495.08

PM7_COSMO_Volue_cubic_ang 576.47

PM7_Electron_Affinity_ev 2.057

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 6.333

PM7_Global_Hardness_ev 3.1665

PM7_Global_Softness_ev 0.31580609505763463

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -0.791625

PM7_Electrophilicity_ev 4.308377111953261

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

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

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

InChI 1/C26H28N4O4S/c1-3-4-7-15-35(32,33)30-17-13-14-22(23(16-17)34-2)29-24-18-9-5-6-12-21(18)28-25-19(24)10-8-11-20(25)26(27)31/h5-6,8-14,16,30H,3-4,7,15H2,1-2H3,(H2,27,31)(H,28,29)/f/h29H,27H2

InChI_3D 1S/C26H28N4O4S/c1-3-4-7-15-35(32,33)30-17-13-14-22(23(16-17)34-2)29-24-18-9-5-6-12-21(18)28-25-19(24)10-8-11-20(25)26(27)31/h5-6,8-14,16,30H,3-4,7,15H2,1-2H3,(H2,27,31)(H,28,29)

AuxInfo 1/1/N:21,22,23,24,1,2,25,3,4,5,6,7,8,9,26,10,16,11,12,13,14,17,19,18,15,20,28,27,29,30,31,32,33,34,35/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;s23;s24;s25;s14d15;s20;s17s18;s16;d20;;;s19s22;s26s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;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;12.556,1.9986,0;2.372,4.1414,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;7.3651,5.0076,0;3.4746,-3.0059,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.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;12.3053,1.566,0;12.8068,2.4312,0;12.9886,1.7479,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;5.2062,-3.5077,0;5.6399,-2.7581,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL106677;CHEMBL3229110_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106677.sdf

Formula	C₂₆H₂₈N₄O₄S
MW	492.59
InChIKey	DEOCEPCXXBRRET-PDBGNUNENA-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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	7.0981
PSA	131.79
MR	140.877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.07134
PM7_Total_Energy_ev	-5673.36709
PM7_Electronic_Energy_ev	-51841.12474
PM7_Dipole_Debye	2.89378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-2.057
PM7_COSMO_Area_square_ang	495.08
PM7_COSMO_Volue_cubic_ang	576.47
PM7_Electron_Affinity_ev	2.057
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	6.333
PM7_Global_Hardness_ev	3.1665
PM7_Global_Softness_ev	0.31580609505763463
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-0.791625
PM7_Electrophilicity_ev	4.308377111953261
OPENEYE_Name	9-[2-methoxy-4-(pentylsulfonylamino)anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)CCCCC
Canonical_SMILES	CCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2C(=O)N
InChI	1/C26H28N4O4S/c1-3-4-7-15-35(32,33)30-17-13-14-22(23(16-17)34-2)29-24-18-9-5-6-12-21(18)28-25-19(24)10-8-11-20(25)26(27)31/h5-6,8-14,16,30H,3-4,7,15H2,1-2H3,(H2,27,31)(H,28,29)/f/h29H,27H2
InChI_3D	1S/C26H28N4O4S/c1-3-4-7-15-35(32,33)30-17-13-14-22(23(16-17)34-2)29-24-18-9-5-6-12-21(18)28-25-19(24)10-8-11-20(25)26(27)31/h5-6,8-14,16,30H,3-4,7,15H2,1-2H3,(H2,27,31)(H,28,29)
AuxInfo	1/1/N:21,22,23,24,1,2,25,3,4,5,6,7,8,9,26,10,16,11,12,13,14,17,19,18,15,20,28,27,29,30,31,32,33,34,35/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;s23;s24;s25;s14d15;s20;s17s18;s16;d20;;;s19s22;s26s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;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;12.556,1.9986,0;2.372,4.1414,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5965,2.2567,0;7.3651,5.0076,0;3.4746,-3.0059,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.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;12.3053,1.566,0;12.8068,2.4312,0;12.9886,1.7479,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;5.2062,-3.5077,0;5.6399,-2.7581,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL106677;CHEMBL3229110_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106677.sdf