CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106139 (6443)

Formula C₂₁H₂₀N₄O₃S

MW 408.47

InChIKey BIRAZHDFRBLHTD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 5.9019

PSA 114.72

MR 117.959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.53603

PM7_Total_Energy_ev -4655.30982

PM7_Electronic_Energy_ev -37906.71477

PM7_Dipole_Debye 5.47882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.932

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 401.49

PM7_COSMO_Volue_cubic_ang 464.69

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 7.932

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 3.5401231155778894

OPENEYE_Name ~{N}-[4-[(6-amino-2-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide

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

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

InChI 1/C21H20N4O3S/c1-28-16-8-10-19-18(12-16)21(17-9-3-13(22)11-20(17)24-19)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H20N4O3S/c1-28-16-8-10-19-18(12-16)21(17-9-3-13(22)11-20(17)24-19)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,3,4,5,6,7,8,1,2,10,9,17,15,16,19,11,12,13,14,18,23,24,22,25,26,27,28,29/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s9;s2s12;s10d11;s4d5;s6d7;s3d10;s11d12;s8d9;;;d13s14;s17;s15s18;s16;;;s19s20;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/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;6.0824,1.5022,0;-3.2598,2.8713,0;2.6038,-1.5046,0;-.8653,-1.507,0;2.5985,1.5067,0;-1.5304,3.8759,0;-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;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;-.8645,-2.007,0;-1.2987,-1.2577,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL106139

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106139.sdf

Formula	C₂₁H₂₀N₄O₃S
MW	408.47
InChIKey	BIRAZHDFRBLHTD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	5.9019
PSA	114.72
MR	117.959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.53603
PM7_Total_Energy_ev	-4655.30982
PM7_Electronic_Energy_ev	-37906.71477
PM7_Dipole_Debye	5.47882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.932
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	401.49
PM7_COSMO_Volue_cubic_ang	464.69
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	7.932
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	3.5401231155778894
OPENEYE_Name	~{N}-[4-[(6-amino-2-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)OC)Nc4ccc(cc4)NS(=O)(=O)C)N
Canonical_SMILES	COc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N
InChI	1/C21H20N4O3S/c1-28-16-8-10-19-18(12-16)21(17-9-3-13(22)11-20(17)24-19)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H20N4O3S/c1-28-16-8-10-19-18(12-16)21(17-9-3-13(22)11-20(17)24-19)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,3,4,5,6,7,8,1,2,10,9,17,15,16,19,11,12,13,14,18,23,24,22,25,26,27,28,29/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s9;s2s12;s10d11;s4d5;s6d7;s3d10;s11d12;s8d9;;;d13s14;s17;s15s18;s16;;;s19s20;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/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;6.0824,1.5022,0;-3.2598,2.8713,0;2.6038,-1.5046,0;-.8653,-1.507,0;2.5985,1.5067,0;-1.5304,3.8759,0;-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;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;-.8645,-2.007,0;-1.2987,-1.2577,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL106139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106139.sdf