CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107343 (7830)

Formula C₂₆H₂₀N₄O

MW 404.47

InChIKey JHAGXIYAKCAUFC-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 6.6933

PSA 80.04

MR 127.411

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.45774

PM7_Total_Energy_ev -4502.23693

PM7_Electronic_Energy_ev -37524.64845

PM7_Dipole_Debye 5.9605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 422.86

PM7_COSMO_Volue_cubic_ang 479.47

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 6.548

PM7_Global_Hardness_ev 3.274

PM7_Global_Softness_ev 0.30543677458766033

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -0.8185

PM7_Electrophilicity_ev 3.3477587049480757

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

SMILES c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3c4ccccc4nc5c3ccc(c5)N

Canonical_SMILES Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NC(=O)c2ccccc2)cccc1

InChI 1/C26H20N4O/c27-18-10-15-22-24(16-18)30-23-9-5-4-8-21(23)25(22)28-19-11-13-20(14-12-19)29-26(31)17-6-2-1-3-7-17/h1-16H,27H2,(H,28,30)(H,29,31)/f/h28-29H

InChI_3D 1S/C26H20N4O/c27-18-10-15-22-24(16-18)30-23-9-5-4-8-21(23)25(22)28-19-11-13-20(14-12-19)29-26(31)17-6-2-1-3-7-17/h1-16H,27H2,(H,28,30)(H,29,31)

AuxInfo 1/1/N:1,3,4,2,5,8,9,6,10,11,12,13,14,15,7,16,19,24,22,23,17,18,20,21,25,26,28,29,30,27,31/E:(2,3)(6,7)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;;d6;s7;d8s9;d10s17;s16s18;s12d13;s14d15;s11d16;s17d18;s19;s20d21;s24;s22s25;s23s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s30;/rC:9.3132,7.1601,0;;9.3187,6.16,0;8.4472,7.6603,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;8.4495,5.6551,0;7.578,7.1553,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7101,5.6479,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;9.7455,7.4112,0;-.4337,.2487,0;9.7528,5.9118,0;8.4466,8.1603,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;8.4524,5.1551,0;7.1451,7.4055,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.1465,4.3991,0;

Duplicates CHEMBL107343

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107343.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107343.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107343.sdf

Formula	C₂₆H₂₀N₄O
MW	404.47
InChIKey	JHAGXIYAKCAUFC-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	6.6933
PSA	80.04
MR	127.411
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.45774
PM7_Total_Energy_ev	-4502.23693
PM7_Electronic_Energy_ev	-37524.64845
PM7_Dipole_Debye	5.9605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	422.86
PM7_COSMO_Volue_cubic_ang	479.47
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	6.548
PM7_Global_Hardness_ev	3.274
PM7_Global_Softness_ev	0.30543677458766033
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-0.8185
PM7_Electrophilicity_ev	3.3477587049480757
OPENEYE_Name	~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3c4ccccc4nc5c3ccc(c5)N
Canonical_SMILES	Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NC(=O)c2ccccc2)cccc1
InChI	1/C26H20N4O/c27-18-10-15-22-24(16-18)30-23-9-5-4-8-21(23)25(22)28-19-11-13-20(14-12-19)29-26(31)17-6-2-1-3-7-17/h1-16H,27H2,(H,28,30)(H,29,31)/f/h28-29H
InChI_3D	1S/C26H20N4O/c27-18-10-15-22-24(16-18)30-23-9-5-4-8-21(23)25(22)28-19-11-13-20(14-12-19)29-26(31)17-6-2-1-3-7-17/h1-16H,27H2,(H,28,30)(H,29,31)
AuxInfo	1/1/N:1,3,4,2,5,8,9,6,10,11,12,13,14,15,7,16,19,24,22,23,17,18,20,21,25,26,28,29,30,27,31/E:(2,3)(6,7)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;;d6;s7;d8s9;d10s17;s16s18;s12d13;s14d15;s11d16;s17d18;s19;s20d21;s24;s22s25;s23s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s30;/rC:9.3132,7.1601,0;;9.3187,6.16,0;8.4472,7.6603,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;8.4495,5.6551,0;7.578,7.1553,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7101,5.6479,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;9.7455,7.4112,0;-.4337,.2487,0;9.7528,5.9118,0;8.4466,8.1603,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;8.4524,5.1551,0;7.1451,7.4055,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.1465,4.3991,0;
Duplicates	CHEMBL107343
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107343.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107343.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107343.sdf