CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106147 (6453)

Formula C₂₆H₂₁N₃O₂S

MW 439.53

InChIKey IMQKKBDSJCFJBN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 7.4676

PSA 79.47

MR 130.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.3058

PM7_Total_Energy_ev -4801.21798

PM7_Electronic_Energy_ev -42409.18137

PM7_Dipole_Debye 6.96527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 420.1

PM7_COSMO_Volue_cubic_ang 517.15

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 6.602

PM7_Global_Hardness_ev 3.301

PM7_Global_Softness_ev 0.3029385034837928

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -0.82525

PM7_Electrophilicity_ev 3.852143138442896

OPENEYE_Name ~{N}-[4-[(4-methylacridin-9-yl)amino]phenyl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Nc3c4ccccc4nc5c3cccc5C

Canonical_SMILES Cc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)c1ccccc1

InChI 1/C26H21N3O2S/c1-18-8-7-12-23-25(18)28-24-13-6-5-11-22(24)26(23)27-19-14-16-20(17-15-19)29-32(30,31)21-9-3-2-4-10-21/h2-17,29H,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H21N3O2S/c1-18-8-7-12-23-25(18)28-24-13-6-5-11-22(24)26(23)27-19-14-16-20(17-15-19)29-32(30,31)21-9-3-2-4-10-21/h2-17,29H,1H3,(H,27,28)

AuxInfo 1/1/N:26,1,4,5,2,3,6,9,15,16,7,8,10,11,12,13,14,19,22,23,25,17,18,20,21,24,28,27,29,30,31,32/E:(3,4)(9,10)(14,15)(16,17)(30,31)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;s3;;;d11;s12;s4;d5;d7;s8;d9;d10s17;s18s19;s11d12;s13d14;s17d18;d15s16;s19;s20d21;s22s24;s23;;;s25s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s28;s29;/rC:7.3506,9.035,0;;0,-1.0057,0;8.2194,8.5398,0;6.4844,8.5352,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;8.2221,7.5346,0;6.4871,7.53,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3559,7.0246,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;7.3492,9.535,0;-.4337,.2487,0;-.4326,-1.2564,0;8.6514,8.7916,0;6.0511,8.7847,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.6565,7.2871,0;6.054,7.2801,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.1628,2.5055,0;7.795,4.7758,0;

Duplicates CHEMBL106147

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106147.sdf

Formula	C₂₆H₂₁N₃O₂S
MW	439.53
InChIKey	IMQKKBDSJCFJBN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	7.4676
PSA	79.47
MR	130.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.3058
PM7_Total_Energy_ev	-4801.21798
PM7_Electronic_Energy_ev	-42409.18137
PM7_Dipole_Debye	6.96527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	420.1
PM7_COSMO_Volue_cubic_ang	517.15
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	6.602
PM7_Global_Hardness_ev	3.301
PM7_Global_Softness_ev	0.3029385034837928
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-0.82525
PM7_Electrophilicity_ev	3.852143138442896
OPENEYE_Name	~{N}-[4-[(4-methylacridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Nc3c4ccccc4nc5c3cccc5C
Canonical_SMILES	Cc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI	1/C26H21N3O2S/c1-18-8-7-12-23-25(18)28-24-13-6-5-11-22(24)26(23)27-19-14-16-20(17-15-19)29-32(30,31)21-9-3-2-4-10-21/h2-17,29H,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H21N3O2S/c1-18-8-7-12-23-25(18)28-24-13-6-5-11-22(24)26(23)27-19-14-16-20(17-15-19)29-32(30,31)21-9-3-2-4-10-21/h2-17,29H,1H3,(H,27,28)
AuxInfo	1/1/N:26,1,4,5,2,3,6,9,15,16,7,8,10,11,12,13,14,19,22,23,25,17,18,20,21,24,28,27,29,30,31,32/E:(3,4)(9,10)(14,15)(16,17)(30,31)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;s3;;;d11;s12;s4;d5;d7;s8;d9;d10s17;s18s19;s11d12;s13d14;s17d18;d15s16;s19;s20d21;s22s24;s23;;;s25s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s28;s29;/rC:7.3506,9.035,0;;0,-1.0057,0;8.2194,8.5398,0;6.4844,8.5352,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;8.2221,7.5346,0;6.4871,7.53,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3559,7.0246,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;7.3492,9.535,0;-.4337,.2487,0;-.4326,-1.2564,0;8.6514,8.7916,0;6.0511,8.7847,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.6565,7.2871,0;6.054,7.2801,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.1628,2.5055,0;7.795,4.7758,0;
Duplicates	CHEMBL106147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106147.sdf