CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108739 (9359)

Formula C₂₅H₁₉ClN₄O₂S

MW 474.96

InChIKey MDEOIKOZFKQIOM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 7.976

PSA 105.49

MR 135.321

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.44627

PM7_Total_Energy_ev -5104.72661

PM7_Electronic_Energy_ev -45715.5441

PM7_Dipole_Debye 3.52688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -1.899

PM7_COSMO_Area_square_ang 419.14

PM7_COSMO_Volue_cubic_ang 540.46

PM7_Electron_Affinity_ev 1.899

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 6.469

PM7_Global_Hardness_ev 3.2345

PM7_Global_Softness_ev 0.30916679548616477

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -0.808625

PM7_Electrophilicity_ev 4.073708803524501

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

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

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

InChI 1/C25H19ClN4O2S/c26-16-5-14-22-24(15-16)29-23-4-2-1-3-21(23)25(22)28-18-8-10-19(11-9-18)30-33(31,32)20-12-6-17(27)7-13-20/h1-15,30H,27H2,(H,28,29)/f/h28H

InChI_3D 1S/C25H19ClN4O2S/c26-16-5-14-22-24(15-16)29-23-4-2-1-3-21(23)25(22)28-18-8-10-19(11-9-18)30-33(31,32)20-12-6-17(27)7-13-20/h1-15,30H,27H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,5,14,10,11,6,7,8,9,12,13,4,15,25,20,21,22,24,16,17,18,19,23,33,27,28,26,29,30,31,32/E:(6,7)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;;;d10;s11;d4;;d3;s4;d5s16;s15s17;s10d11;s6d7;s8d9;s16d17;s12d13;s14d15;s18d19;s20;s21s23;s22;;;s24s29d30d31;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;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;5.2154,.0028,0;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;2.6012,.5067,0;9.096,4.0293,0;5.2158,-1.0053,0;2.6038,-1.5046,0;11.7071,2.531,0;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;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;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;5.6486,.2525,0;4.3417,-2.0068,0;11.7084,2.031,0;12.1394,2.7822,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL108739

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108739.sdf

Formula	C₂₅H₁₉ClN₄O₂S
MW	474.96
InChIKey	MDEOIKOZFKQIOM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	7.976
PSA	105.49
MR	135.321
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.44627
PM7_Total_Energy_ev	-5104.72661
PM7_Electronic_Energy_ev	-45715.5441
PM7_Dipole_Debye	3.52688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-1.899
PM7_COSMO_Area_square_ang	419.14
PM7_COSMO_Volue_cubic_ang	540.46
PM7_Electron_Affinity_ev	1.899
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	6.469
PM7_Global_Hardness_ev	3.2345
PM7_Global_Softness_ev	0.30916679548616477
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-0.808625
PM7_Electrophilicity_ev	4.073708803524501
OPENEYE_Name	4-amino-~{N}-[4-[(3-chloroacridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)Cl)Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)Cl
InChI	1/C25H19ClN4O2S/c26-16-5-14-22-24(15-16)29-23-4-2-1-3-21(23)25(22)28-18-8-10-19(11-9-18)30-33(31,32)20-12-6-17(27)7-13-20/h1-15,30H,27H2,(H,28,29)/f/h28H
InChI_3D	1S/C25H19ClN4O2S/c26-16-5-14-22-24(15-16)29-23-4-2-1-3-21(23)25(22)28-18-8-10-19(11-9-18)30-33(31,32)20-12-6-17(27)7-13-20/h1-15,30H,27H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,5,14,10,11,6,7,8,9,12,13,4,15,25,20,21,22,24,16,17,18,19,23,33,27,28,26,29,30,31,32/E:(6,7)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;;;d10;s11;d4;;d3;s4;d5s16;s15s17;s10d11;s6d7;s8d9;s16d17;s12d13;s14d15;s18d19;s20;s21s23;s22;;;s24s29d30d31;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;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;5.2154,.0028,0;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;2.6012,.5067,0;9.096,4.0293,0;5.2158,-1.0053,0;2.6038,-1.5046,0;11.7071,2.531,0;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;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;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;5.6486,.2525,0;4.3417,-2.0068,0;11.7084,2.031,0;12.1394,2.7822,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL108739
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108739.sdf