CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107366 (7861)

Formula C₂₅H₂₁N₅O₂S

MW 455.53

InChIKey OQURUVDDHAECKP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 7.486

PSA 131.51

MR 134.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.76878

PM7_Total_Energy_ev -5051.13797

PM7_Electronic_Energy_ev -45768.23465

PM7_Dipole_Debye 6.56643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -1.608

PM7_COSMO_Area_square_ang 416.34

PM7_COSMO_Volue_cubic_ang 535.1

PM7_Electron_Affinity_ev 1.608

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 6.58

PM7_Global_Hardness_ev 3.29

PM7_Global_Softness_ev 0.303951367781155

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.8225

PM7_Electrophilicity_ev 3.645958054711246

OPENEYE_Name 4-amino-~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]benzenesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N

InChI 1/C25H21N5O2S/c26-16-5-12-20(13-6-16)33(31,32)30-19-10-8-18(9-11-19)28-25-21-3-1-2-4-23(21)29-24-15-17(27)7-14-22(24)25/h1-15,30H,26-27H2,(H,28,29)/f/h28H

InChI_3D 1S/C25H21N5O2S/c26-16-5-12-20(13-6-16)33(31,32)30-19-10-8-18(9-11-19)28-25-21-3-1-2-4-23(21)29-24-15-17(27)7-14-22(24)25/h1-15,30H,26-27H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,5,11,12,6,7,8,9,10,13,14,4,15,20,23,21,22,25,16,17,18,19,24,27,28,29,26,30,31,32,33/E:(5,6)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;;d11;s12;;d3;s4;d5s16;s15s17;s11d12;s7d8;s9d10;s6d15;s16d17;s13d14;s18d19;s20;s23;s21s24;s22;;;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;10.84,4.0288,0;9.9765,2.5239,0;9.9681,4.529,0;9.1046,3.0242,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;10.8397,3.0287,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;9.096,4.0293,0;2.6038,-1.5046,0;11.7071,2.531,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.2727,4.2793,0;9.9786,2.0239,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;11.7084,2.031,0;12.1394,2.7822,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL107366

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107366.sdf

Formula	C₂₅H₂₁N₅O₂S
MW	455.53
InChIKey	OQURUVDDHAECKP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	7.486
PSA	131.51
MR	134.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.76878
PM7_Total_Energy_ev	-5051.13797
PM7_Electronic_Energy_ev	-45768.23465
PM7_Dipole_Debye	6.56643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-1.608
PM7_COSMO_Area_square_ang	416.34
PM7_COSMO_Volue_cubic_ang	535.1
PM7_Electron_Affinity_ev	1.608
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	6.58
PM7_Global_Hardness_ev	3.29
PM7_Global_Softness_ev	0.303951367781155
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.8225
PM7_Electrophilicity_ev	3.645958054711246
OPENEYE_Name	4-amino-~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C25H21N5O2S/c26-16-5-12-20(13-6-16)33(31,32)30-19-10-8-18(9-11-19)28-25-21-3-1-2-4-23(21)29-24-15-17(27)7-14-22(24)25/h1-15,30H,26-27H2,(H,28,29)/f/h28H
InChI_3D	1S/C25H21N5O2S/c26-16-5-12-20(13-6-16)33(31,32)30-19-10-8-18(9-11-19)28-25-21-3-1-2-4-23(21)29-24-15-17(27)7-14-22(24)25/h1-15,30H,26-27H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,5,11,12,6,7,8,9,10,13,14,4,15,20,23,21,22,25,16,17,18,19,24,27,28,29,26,30,31,32,33/E:(5,6)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;;d11;s12;;d3;s4;d5s16;s15s17;s11d12;s7d8;s9d10;s6d15;s16d17;s13d14;s18d19;s20;s23;s21s24;s22;;;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;10.84,4.0288,0;9.9765,2.5239,0;9.9681,4.529,0;9.1046,3.0242,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;10.8397,3.0287,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;9.096,4.0293,0;2.6038,-1.5046,0;11.7071,2.531,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.2727,4.2793,0;9.9786,2.0239,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;11.7084,2.031,0;12.1394,2.7822,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL107366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107366.sdf