CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109164 (9823)

Formula C₂₂H₂₂N₄O₃S

MW 422.5

InChIKey RFURVULENUHLHQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

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 2.64

logP 6.292

PSA 114.72

MR 122.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.97444

PM7_Total_Energy_ev -4805.19969

PM7_Electronic_Energy_ev -40879.68484

PM7_Dipole_Debye 4.19343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.039

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 416.02

PM7_COSMO_Volue_cubic_ang 485.42

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 8.039

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 3.4599700945987184

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4OC)NS(=O)(=O)CC

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N)NS(=O)(=O)CC

InChI 1/C22H22N4O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3,23H2,1-2H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H22N4O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3,23H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,24,23,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;s20;s13d14;s15;s17s18;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6544,2.3678,0;.213,1.8702,0;4.3422,-1.5068,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.086,2.1154,0;.215,1.3702,0;4.3417,-2.0068,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;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;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;-2.6159,3.979,0;

Duplicates CHEMBL109164;CHEMBL1202987_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109164.sdf

Formula	C₂₂H₂₂N₄O₃S
MW	422.5
InChIKey	RFURVULENUHLHQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
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	2.64
logP	6.292
PSA	114.72
MR	122.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.97444
PM7_Total_Energy_ev	-4805.19969
PM7_Electronic_Energy_ev	-40879.68484
PM7_Dipole_Debye	4.19343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.039
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	416.02
PM7_COSMO_Volue_cubic_ang	485.42
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	8.039
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	3.4599700945987184
OPENEYE_Name	~{N}-[4-[(3-aminoacridin-9-yl)amino]-3-methoxy-phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4OC)NS(=O)(=O)CC
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N)NS(=O)(=O)CC
InChI	1/C22H22N4O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3,23H2,1-2H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H22N4O3S/c1-3-30(27,28)26-15-9-11-19(21(13-15)29-2)25-22-16-6-4-5-7-18(16)24-20-12-14(23)8-10-17(20)22/h4-13,26H,3,23H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,24,23,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;s20;s13d14;s15;s17s18;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6544,2.3678,0;.213,1.8702,0;4.3422,-1.5068,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;-2.2059,7.232,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-2.1847,4.2321,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.086,2.1154,0;.215,1.3702,0;4.3417,-2.0068,0;.2004,4.3753,0;-1.7059,7.2355,0;-2.7059,7.2285,0;-2.2094,7.732,0;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;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;-2.6159,3.979,0;
Duplicates	CHEMBL109164;CHEMBL1202987_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109164.sdf