CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106770 (7175)

Formula C₂₆H₂₇N₃O₄S

MW 477.58

InChIKey QAJYGKIEXXULPF-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 6.6951

PSA 96.98

MR 138.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.48745

PM7_Total_Energy_ev -5473.66335

PM7_Electronic_Energy_ev -50701.10731

PM7_Dipole_Debye 4.28579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -1.714

PM7_COSMO_Area_square_ang 471.51

PM7_COSMO_Volue_cubic_ang 555.52

PM7_Electron_Affinity_ev 1.714

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 6.592

PM7_Global_Hardness_ev 3.296

PM7_Global_Softness_ev 0.30339805825242716

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.824

PM7_Electrophilicity_ev 3.807660800970874

OPENEYE_Name ~{N}-[3-methoxy-4-[(4-methylacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-butanamide

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

Canonical_SMILES CCCC(=O)N(S(=O)(=O)C)c1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2C

InChI 1/C26H27N3O4S/c1-5-9-24(30)29(34(4,31)32)18-14-15-22(23(16-18)33-3)28-26-19-11-6-7-13-21(19)27-25-17(2)10-8-12-20(25)26/h6-8,10-16H,5,9H2,1-4H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H27N3O4S/c1-5-9-24(30)29(34(4,31)32)18-14-15-22(23(16-18)33-3)28-26-19-11-6-7-13-21(19)27-25-17(2)10-8-12-20(25)26/h6-8,10-16H,5,9H2,1-4H3,(H,27,28)

AuxInfo 1/1/N:22,21,23,24,26,1,2,3,25,6,4,5,7,8,9,10,13,16,11,12,14,17,19,20,15,18,27,28,29,30,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;s13;;;;s20;s22s25;s14d15;s17s18;s16s20;d20;;;s19s23;s24s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;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;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;7.3668,6.0076,0;4.3412,-2.5068,0;4.7713,7.5121,0;2.372,4.1414,0;9.0954,4.0046,0;6.5017,6.5091,0;5.6365,7.0106,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.2337,6.5061,0;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;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;4.5206,7.0795,0;5.0221,7.9447,0;4.3388,7.7628,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;8.8447,3.572,0;9.3462,4.4372,0;9.528,3.7538,0;6.7524,6.9417,0;6.2509,6.0765,0;5.8872,7.4432,0;5.3857,6.578,0;2.1628,2.5055,0;

Duplicates CHEMBL106770

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106770.sdf

Formula	C₂₆H₂₇N₃O₄S
MW	477.58
InChIKey	QAJYGKIEXXULPF-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	6.6951
PSA	96.98
MR	138.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.48745
PM7_Total_Energy_ev	-5473.66335
PM7_Electronic_Energy_ev	-50701.10731
PM7_Dipole_Debye	4.28579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-1.714
PM7_COSMO_Area_square_ang	471.51
PM7_COSMO_Volue_cubic_ang	555.52
PM7_Electron_Affinity_ev	1.714
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	6.592
PM7_Global_Hardness_ev	3.296
PM7_Global_Softness_ev	0.30339805825242716
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.824
PM7_Electrophilicity_ev	3.807660800970874
OPENEYE_Name	~{N}-[3-methoxy-4-[(4-methylacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-butanamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)N(C(=O)CCC)S(=O)(=O)C
Canonical_SMILES	CCCC(=O)N(S(=O)(=O)C)c1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2C
InChI	1/C26H27N3O4S/c1-5-9-24(30)29(34(4,31)32)18-14-15-22(23(16-18)33-3)28-26-19-11-6-7-13-21(19)27-25-17(2)10-8-12-20(25)26/h6-8,10-16H,5,9H2,1-4H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H27N3O4S/c1-5-9-24(30)29(34(4,31)32)18-14-15-22(23(16-18)33-3)28-26-19-11-6-7-13-21(19)27-25-17(2)10-8-12-20(25)26/h6-8,10-16H,5,9H2,1-4H3,(H,27,28)
AuxInfo	1/1/N:22,21,23,24,26,1,2,3,25,6,4,5,7,8,9,10,13,16,11,12,14,17,19,20,15,18,27,28,29,30,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;s13;;;;s20;s22s25;s14d15;s17s18;s16s20;d20;;;s19s23;s24s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;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;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;7.3668,6.0076,0;4.3412,-2.5068,0;4.7713,7.5121,0;2.372,4.1414,0;9.0954,4.0046,0;6.5017,6.5091,0;5.6365,7.0106,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.2337,6.5061,0;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;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;4.5206,7.0795,0;5.0221,7.9447,0;4.3388,7.7628,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;8.8447,3.572,0;9.3462,4.4372,0;9.528,3.7538,0;6.7524,6.9417,0;6.2509,6.0765,0;5.8872,7.4432,0;5.3857,6.578,0;2.1628,2.5055,0;
Duplicates	CHEMBL106770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106770.sdf