CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108110 (8675)

Formula C₂₃H₂₂N₄O₄S

MW 450.51

InChIKey CXUFEEMFQCSWNU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 5.7699

PSA 117.8

MR 127.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.1262

PM7_Total_Energy_ev -5223.64469

PM7_Electronic_Energy_ev -44021.29695

PM7_Dipole_Debye 6.51211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 442.69

PM7_COSMO_Volue_cubic_ang 508.67

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 6.347

PM7_Global_Hardness_ev 3.1735

PM7_Global_Softness_ev 0.3151095005514416

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -0.793375

PM7_Electrophilicity_ev 3.808409051520403

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]-7-methoxy-acridin-3-yl]acetamide

SMILES c1cc(cc2c1c(c3cc(ccc3n2)OC)Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C

Canonical_SMILES COc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)NC(=O)C

InChI 1/C23H22N4O4S/c1-14(28)24-17-8-10-19-22(12-17)26-21-11-9-18(31-2)13-20(21)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H22N4O4S/c1-14(28)24-17-8-10-19-22(12-17)26-21-11-9-18(31-2)13-20(21)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,23,4,5,6,7,3,8,1,2,10,9,20,15,16,17,19,11,12,13,14,18,26,25,24,27,28,29,30,31,32/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s9;s2s12;s10d11;s4d5;s6d7;s3d10;s11d12;s8d9;;s20;;;d13s14;s15s18;s17s20;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:.8679,.5079,0;4.3422,-1.5068,0;;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0807,2.3776,0;-.6631,3.3782,0;0,-1.0057,0;2.6012,.5067,0;5.2154,.0028,0;-.8638,-2.507,0;-1.729,-3.0083,0;6.0824,1.5022,0;-3.2598,2.8713,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8653,-1.507,0;-1.5304,3.8759,0;.003,-3.0057,0;-1.8928,2.5089,0;-2.8974,4.2383,0;6.0818,.5022,0;-2.3951,3.3736,0;.8679,1.0079,0;4.3417,-2.0068,0;-.4337,.2487,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.2987,-1.2577,0;-1.5318,4.3759,0;

Duplicates CHEMBL108110

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108110.sdf

Formula	C₂₃H₂₂N₄O₄S
MW	450.51
InChIKey	CXUFEEMFQCSWNU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	5.7699
PSA	117.8
MR	127.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.1262
PM7_Total_Energy_ev	-5223.64469
PM7_Electronic_Energy_ev	-44021.29695
PM7_Dipole_Debye	6.51211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	442.69
PM7_COSMO_Volue_cubic_ang	508.67
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	6.347
PM7_Global_Hardness_ev	3.1735
PM7_Global_Softness_ev	0.3151095005514416
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-0.793375
PM7_Electrophilicity_ev	3.808409051520403
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-7-methoxy-acridin-3-yl]acetamide
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)OC)Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C
Canonical_SMILES	COc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)NC(=O)C
InChI	1/C23H22N4O4S/c1-14(28)24-17-8-10-19-22(12-17)26-21-11-9-18(31-2)13-20(21)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H22N4O4S/c1-14(28)24-17-8-10-19-22(12-17)26-21-11-9-18(31-2)13-20(21)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,4,5,6,7,3,8,1,2,10,9,20,15,16,17,19,11,12,13,14,18,26,25,24,27,28,29,30,31,32/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s9;s2s12;s10d11;s4d5;s6d7;s3d10;s11d12;s8d9;;s20;;;d13s14;s15s18;s17s20;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:.8679,.5079,0;4.3422,-1.5068,0;;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0807,2.3776,0;-.6631,3.3782,0;0,-1.0057,0;2.6012,.5067,0;5.2154,.0028,0;-.8638,-2.507,0;-1.729,-3.0083,0;6.0824,1.5022,0;-3.2598,2.8713,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8653,-1.507,0;-1.5304,3.8759,0;.003,-3.0057,0;-1.8928,2.5089,0;-2.8974,4.2383,0;6.0818,.5022,0;-2.3951,3.3736,0;.8679,1.0079,0;4.3417,-2.0068,0;-.4337,.2487,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.2987,-1.2577,0;-1.5318,4.3759,0;
Duplicates	CHEMBL108110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108110.sdf