CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105810 (6051)

Formula C₂₃H₂₃N₃O₄S

MW 437.51

InChIKey OHMCPUYRADRRQR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 6.1372

PSA 97.93

MR 124.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.21103

PM7_Total_Energy_ev -5050.01012

PM7_Electronic_Energy_ev -43493.64159

PM7_Dipole_Debye 4.11993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.068

PM7_LUMO_Energy_ev -1.679

PM7_COSMO_Area_square_ang 427.19

PM7_COSMO_Volue_cubic_ang 502.06

PM7_Electron_Affinity_ev 1.679

PM7_Ionization_Energy_ev 8.068

PM7_Energy_Gap_ev 6.389

PM7_Global_Hardness_ev 3.1945

PM7_Global_Softness_ev 0.3130380341211457

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -0.798625

PM7_Electrophilicity_ev 3.7174835263734543

OPENEYE_Name ~{N}-[3-methoxy-4-[(4-methoxyacridin-9-yl)amino]phenyl]ethanesulfonamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OC)Nc4ccc(cc4OC)NS(=O)(=O)CC

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2OC)NS(=O)(=O)CC

InChI 1/C23H23N3O4S/c1-4-31(27,28)26-15-12-13-19(21(14-15)30-3)25-22-16-8-5-6-10-18(16)24-23-17(22)9-7-11-20(23)29-2/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H23N3O4S/c1-4-31(27,28)26-15-12-13-19(21(14-15)30-3)25-22-16-8-5-6-10-18(16)24-23-17(22)9-7-11-20(23)29-2/h5-14,26H,4H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,9,7,8,10,15,11,12,13,16,18,19,17,14,24,25,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s13d14;s16s17;s15;;;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;5.2158,-1.0053,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0809,3.3828,0;-2.2059,7.232,0;5.2067,-3.0077,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;4.3412,-2.5068,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;5.6486,-1.2557,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;3.0309,1.7579,0;-2.6159,3.979,0;

Duplicates CHEMBL105810

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105810.sdf

Formula	C₂₃H₂₃N₃O₄S
MW	437.51
InChIKey	OHMCPUYRADRRQR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	6.1372
PSA	97.93
MR	124.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.21103
PM7_Total_Energy_ev	-5050.01012
PM7_Electronic_Energy_ev	-43493.64159
PM7_Dipole_Debye	4.11993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.068
PM7_LUMO_Energy_ev	-1.679
PM7_COSMO_Area_square_ang	427.19
PM7_COSMO_Volue_cubic_ang	502.06
PM7_Electron_Affinity_ev	1.679
PM7_Ionization_Energy_ev	8.068
PM7_Energy_Gap_ev	6.389
PM7_Global_Hardness_ev	3.1945
PM7_Global_Softness_ev	0.3130380341211457
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-0.798625
PM7_Electrophilicity_ev	3.7174835263734543
OPENEYE_Name	~{N}-[3-methoxy-4-[(4-methoxyacridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OC)Nc4ccc(cc4OC)NS(=O)(=O)CC
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2OC)NS(=O)(=O)CC
InChI	1/C23H23N3O4S/c1-4-31(27,28)26-15-12-13-19(21(14-15)30-3)25-22-16-8-5-6-10-18(16)24-23-17(22)9-7-11-20(23)29-2/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H23N3O4S/c1-4-31(27,28)26-15-12-13-19(21(14-15)30-3)25-22-16-8-5-6-10-18(16)24-23-17(22)9-7-11-20(23)29-2/h5-14,26H,4H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,9,7,8,10,15,11,12,13,16,18,19,17,14,24,25,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s13d14;s16s17;s15;;;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6544,2.3678,0;.213,1.8702,0;5.2158,-1.0053,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;4.3422,-1.5068,0;1.0809,3.3828,0;-2.2059,7.232,0;5.2067,-3.0077,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;4.3412,-2.5068,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.086,2.1154,0;.215,1.3702,0;5.6486,-1.2557,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-2.6988,6.2285,0;-1.6988,6.2356,0;3.0309,1.7579,0;-2.6159,3.979,0;
Duplicates	CHEMBL105810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105810.sdf