CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106764 (7166)

Formula C₂₁H₂₀N₄O₃S

MW 408.47

InChIKey TXTJLVVWTIJKSU-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 -6.66831

PM7_Total_Energy_ev -4655.29797

PM7_Electronic_Energy_ev -38098.25687

PM7_Dipole_Debye 4.78015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.955

PM7_LUMO_Energy_ev -1.568

PM7_COSMO_Area_square_ang 399.32

PM7_COSMO_Volue_cubic_ang 463.27

PM7_Electron_Affinity_ev 1.568

PM7_Ionization_Energy_ev 7.955

PM7_Energy_Gap_ev 6.387

PM7_Global_Hardness_ev 3.1935

PM7_Global_Softness_ev 0.3131360576170346

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.798375

PM7_Electrophilicity_ev 3.549691913261312

OPENEYE_Name ~{N}-[4-[(3-amino-5-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)N

Canonical_SMILES COc1cccc2c1nc1cc(N)ccc1c2Nc1ccc(cc1)NS(=O)(=O)C

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

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

AuxInfo 1/1/N:20,21,1,2,9,4,5,6,7,8,3,10,17,15,16,12,11,13,19,18,14,23,24,22,25,26,27,28,29/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3;s10s12;d11;s5d6;s7d8;s4d10;s11d12;d9s14;;;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;4.3415,.5094,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;.8679,-1.5033,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;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;.8676,-2.5033,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4326,-1.2564,0;4.3417,-2.0068,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL106764

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106764.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106764.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106764.sdf

Formula	C₂₁H₂₀N₄O₃S
MW	408.47
InChIKey	TXTJLVVWTIJKSU-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	-6.66831
PM7_Total_Energy_ev	-4655.29797
PM7_Electronic_Energy_ev	-38098.25687
PM7_Dipole_Debye	4.78015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.955
PM7_LUMO_Energy_ev	-1.568
PM7_COSMO_Area_square_ang	399.32
PM7_COSMO_Volue_cubic_ang	463.27
PM7_Electron_Affinity_ev	1.568
PM7_Ionization_Energy_ev	7.955
PM7_Energy_Gap_ev	6.387
PM7_Global_Hardness_ev	3.1935
PM7_Global_Softness_ev	0.3131360576170346
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.798375
PM7_Electrophilicity_ev	3.549691913261312
OPENEYE_Name	~{N}-[4-[(3-amino-5-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)N
Canonical_SMILES	COc1cccc2c1nc1cc(N)ccc1c2Nc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H20N4O3S/c1-28-19-5-3-4-17-20(16-11-6-13(22)12-18(16)24-21(17)19)23-14-7-9-15(10-8-14)25-29(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H20N4O3S/c1-28-19-5-3-4-17-20(16-11-6-13(22)12-18(16)24-21(17)19)23-14-7-9-15(10-8-14)25-29(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,9,4,5,6,7,8,3,10,17,15,16,12,11,13,19,18,14,23,24,22,25,26,27,28,29/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3;s10s12;d11;s5d6;s7d8;s4d10;s11d12;d9s14;;;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;4.3415,.5094,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;0,-1.0057,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;.8679,-1.5033,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;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;.8676,-2.5033,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4326,-1.2564,0;4.3417,-2.0068,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL106764
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106764.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106764.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106764.sdf