CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108019 (8584)

Formula C₂₄H₂₄N₄O₂S

MW 432.54

InChIKey CNJKGKJHCRPANB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 5.3699

PSA 73.92

MR 134.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.76167

PM7_Total_Energy_ev -4781.89382

PM7_Electronic_Energy_ev -40876.85744

PM7_Dipole_Debye 3.64169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.775

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 429.5

PM7_COSMO_Volue_cubic_ang 499.82

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 7.775

PM7_Energy_Gap_ev 6.089

PM7_Global_Hardness_ev 3.0445

PM7_Global_Softness_ev 0.32846115946789295

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.761125

PM7_Electrophilicity_ev 3.675091189029397

OPENEYE_Name ~{N}-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N5CCN(CC5)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H24N4O2S/c1-31(29,30)28-16-14-27(15-17-28)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H24N4O2S/c1-31(29,30)28-16-14-27(15-17-28)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,11,12,9,10,20,21,22,23,18,17,13,14,15,16,19,28,25,26,27,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21;;s15d16;s17s20s21;s22s23;s18s19;;;s24s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6653,3.1282,0;.1982,4.633,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6651,4.1282,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,5.6259,0;-2.3957,4.1212,0;-2.4041,6.1261,0;-3.2675,4.6214,0;-5.0107,6.6217,0;2.6038,-1.5046,0;-1.5324,4.6259,0;-3.276,5.6263,0;2.5965,2.2567,0;-4.6411,5.2566,0;-3.6457,6.9914,0;-4.1434,6.124,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.098,2.8776,0;.1961,5.133,0;.2064,2.1279,0;1.5016,4.3852,0;-1.0399,5.5394,0;-1.3622,6.096,0;-2.7158,3.737,0;-2.0726,3.7396,0;-2.083,6.5093,0;-2.7251,6.5095,0;-3.7605,4.705,0;-3.4364,4.1508,0;-4.7619,7.0554,0;-5.2596,6.188,0;-5.4444,6.8705,0;3.0289,2.5078,0;

Duplicates CHEMBL108019;CHEMBL3277410_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108019.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108019.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108019.sdf

Formula	C₂₄H₂₄N₄O₂S
MW	432.54
InChIKey	CNJKGKJHCRPANB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	5.3699
PSA	73.92
MR	134.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.76167
PM7_Total_Energy_ev	-4781.89382
PM7_Electronic_Energy_ev	-40876.85744
PM7_Dipole_Debye	3.64169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.775
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	429.5
PM7_COSMO_Volue_cubic_ang	499.82
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	7.775
PM7_Energy_Gap_ev	6.089
PM7_Global_Hardness_ev	3.0445
PM7_Global_Softness_ev	0.32846115946789295
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.761125
PM7_Electrophilicity_ev	3.675091189029397
OPENEYE_Name	~{N}-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N5CCN(CC5)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)N1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H24N4O2S/c1-31(29,30)28-16-14-27(15-17-28)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H24N4O2S/c1-31(29,30)28-16-14-27(15-17-28)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,11,12,9,10,20,21,22,23,18,17,13,14,15,16,19,28,25,26,27,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21;;s15d16;s17s20s21;s22s23;s18s19;;;s24s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6653,3.1282,0;.1982,4.633,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6651,4.1282,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,5.6259,0;-2.3957,4.1212,0;-2.4041,6.1261,0;-3.2675,4.6214,0;-5.0107,6.6217,0;2.6038,-1.5046,0;-1.5324,4.6259,0;-3.276,5.6263,0;2.5965,2.2567,0;-4.6411,5.2566,0;-3.6457,6.9914,0;-4.1434,6.124,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.098,2.8776,0;.1961,5.133,0;.2064,2.1279,0;1.5016,4.3852,0;-1.0399,5.5394,0;-1.3622,6.096,0;-2.7158,3.737,0;-2.0726,3.7396,0;-2.083,6.5093,0;-2.7251,6.5095,0;-3.7605,4.705,0;-3.4364,4.1508,0;-4.7619,7.0554,0;-5.2596,6.188,0;-5.4444,6.8705,0;3.0289,2.5078,0;
Duplicates	CHEMBL108019;CHEMBL3277410_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108019.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108019.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108019.sdf