CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108069_p0_t1 (8632)

Formula C₂₄H₂₇N₄O₃S

MW 451.56

InChIKey KANJADYTBUCFEA-UXWGAFTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.383

PSA 93.14

MR 132.288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.94702

PM7_Total_Energy_ev -5112.05749

PM7_Electronic_Energy_ev -46307.61779

PM7_Dipole_Debye 23.61032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.357

PM7_LUMO_Energy_ev -4.562

PM7_COSMO_Area_square_ang 446.4

PM7_COSMO_Volue_cubic_ang 531.94

PM7_Electron_Affinity_ev 4.562

PM7_Ionization_Energy_ev 10.357

PM7_Energy_Gap_ev 5.795

PM7_Global_Hardness_ev 2.8975

PM7_Global_Softness_ev 0.3451251078515962

PM7_Chemical_Potential_ev -7.4595

PM7_Electronigativity_ev 7.4595

PM7_Back_Donation_Energy_ev -0.724375

PM7_Electrophilicity_ev 9.602094952545297

OPENEYE_Name [9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-4-yl]methyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C[NH+](C)C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C[NH+](C)C)NS(=O)(=O)C

InChI 1/C24H26N4O3S/c1-28(2)15-16-8-7-10-19-23(16)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27-32(4,29)30/h5-14,27H,15H2,1-4H3,(H,25,26)/p+1/fC24H27N4O3S/h26,28H/q+1

InChI_3D 1S/C24H26N4O3S/c1-28(2)15-16-8-7-10-19-23(16)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27-32(4,29)30/h5-14,27H,15H2,1-4H3,(H,25,26)/p+1

AuxInfo 1/1/N:20,21,22,23,1,2,3,6,4,5,7,8,9,10,24,13,16,11,12,14,17,19,15,18,25,26,27,28,29,30,31,32/E:(1,2)(29,30)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;;;;s13;s14d15;s17s18;s16;s20s21s24;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;s28;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;3.3401,-3.5058,0;5.3401,-3.5078,0;1.9365,5.6376,0;-2.2008,6.982,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;4.3401,-3.5068,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;3.3407,-3.0058,0;3.3396,-4.0058,0;2.8401,-3.5053,0;5.3396,-4.0078,0;5.3407,-3.0078,0;5.8401,-3.5083,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0289,2.5078,0;-2.6179,4.729,0;4.3396,-4.0068,0;

Duplicates CHEMBL108069_p0_t1;CHEMBL108069_p7_t1;CHEMBL1204317_m2_p0_t1;CHEMBL1204317_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t1.sdf

Formula	C₂₄H₂₇N₄O₃S
MW	451.56
InChIKey	KANJADYTBUCFEA-UXWGAFTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.383
PSA	93.14
MR	132.288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.94702
PM7_Total_Energy_ev	-5112.05749
PM7_Electronic_Energy_ev	-46307.61779
PM7_Dipole_Debye	23.61032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.357
PM7_LUMO_Energy_ev	-4.562
PM7_COSMO_Area_square_ang	446.4
PM7_COSMO_Volue_cubic_ang	531.94
PM7_Electron_Affinity_ev	4.562
PM7_Ionization_Energy_ev	10.357
PM7_Energy_Gap_ev	5.795
PM7_Global_Hardness_ev	2.8975
PM7_Global_Softness_ev	0.3451251078515962
PM7_Chemical_Potential_ev	-7.4595
PM7_Electronigativity_ev	7.4595
PM7_Back_Donation_Energy_ev	-0.724375
PM7_Electrophilicity_ev	9.602094952545297
OPENEYE_Name	[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-4-yl]methyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C[NH+](C)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C[NH+](C)C)NS(=O)(=O)C
InChI	1/C24H26N4O3S/c1-28(2)15-16-8-7-10-19-23(16)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27-32(4,29)30/h5-14,27H,15H2,1-4H3,(H,25,26)/p+1/fC24H27N4O3S/h26,28H/q+1
InChI_3D	1S/C24H26N4O3S/c1-28(2)15-16-8-7-10-19-23(16)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27-32(4,29)30/h5-14,27H,15H2,1-4H3,(H,25,26)/p+1
AuxInfo	1/1/N:20,21,22,23,1,2,3,6,4,5,7,8,9,10,24,13,16,11,12,14,17,19,15,18,25,26,27,28,29,30,31,32/E:(1,2)(29,30)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;;;;;s13;s14d15;s17s18;s16;s20s21s24;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;s28;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;3.3401,-3.5058,0;5.3401,-3.5078,0;1.9365,5.6376,0;-2.2008,6.982,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;4.3401,-3.5068,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;3.3407,-3.0058,0;3.3396,-4.0058,0;2.8401,-3.5053,0;5.3396,-4.0078,0;5.3407,-3.0078,0;5.8401,-3.5083,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0289,2.5078,0;-2.6179,4.729,0;4.3396,-4.0068,0;
Duplicates	CHEMBL108069_p0_t1;CHEMBL108069_p7_t1;CHEMBL1204317_m2_p0_t1;CHEMBL1204317_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t1.sdf