CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106525_p0 (6888)

Formula C₂₄H₂₄N₄

MW 368.48

InChIKey QZKGUNQLVFEEBA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.9593

PSA 31.4

MR 125.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.13491

PM7_Total_Energy_ev -4014.52419

PM7_Electronic_Energy_ev -34256.42782

PM7_Dipole_Debye 4.48887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.576

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 395.66

PM7_COSMO_Volue_cubic_ang 455.61

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 7.576

PM7_Energy_Gap_ev 6.087

PM7_Global_Hardness_ev 3.0435

PM7_Global_Softness_ev 0.3285690816494168

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -0.760875

PM7_Electrophilicity_ev 3.3749887054378185

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

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

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H24N4/c1-27-14-16-28(17-15-27)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/C24H24N4/c1-27-14-16-28(17-15-27)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:24,1,2,3,4,5,6,7,8,11,12,9,10,22,23,20,21,18,17,13,14,15,16,19,28,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21;;s15d16;s17s20s21;s22s23s24;s18s19;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;5.2051,2.7688,0;4.3336,4.2691,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1996,3.7689,0;3.4612,2.759,0;2.6012,.5067,0;6.0588,5.2711,0;6.9302,3.7711,0;6.9279,5.776,0;7.7993,4.276,0;8.6671,5.7832,0;2.6038,-1.5046,0;6.0643,4.2712,0;7.8025,5.2809,0;2.5965,2.2567,0;-.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;5.6392,2.5206,0;4.333,4.7691,0;4.3388,1.7639,0;3.0315,4.0143,0;5.5668,5.1821,0;5.8861,5.7404,0;7.2523,3.3886,0;6.6092,3.3878,0;6.6048,6.1576,0;7.2468,6.1611,0;8.2918,4.3622,0;7.9707,3.8062,0;8.416,6.2156,0;9.0995,6.0344,0;8.9183,5.3509,0;2.1628,2.5055,0;

Duplicates CHEMBL106525_p0;CHEMBL3277408_m2_p0;CHEMBL5076314_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p0.sdf

Formula	C₂₄H₂₄N₄
MW	368.48
InChIKey	QZKGUNQLVFEEBA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.9593
PSA	31.4
MR	125.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.13491
PM7_Total_Energy_ev	-4014.52419
PM7_Electronic_Energy_ev	-34256.42782
PM7_Dipole_Debye	4.48887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.576
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	395.66
PM7_COSMO_Volue_cubic_ang	455.61
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	7.576
PM7_Energy_Gap_ev	6.087
PM7_Global_Hardness_ev	3.0435
PM7_Global_Softness_ev	0.3285690816494168
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-0.760875
PM7_Electrophilicity_ev	3.3749887054378185
OPENEYE_Name	~{N}-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H24N4/c1-27-14-16-28(17-15-27)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/C24H24N4/c1-27-14-16-28(17-15-27)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:24,1,2,3,4,5,6,7,8,11,12,9,10,22,23,20,21,18,17,13,14,15,16,19,28,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21;;s15d16;s17s20s21;s22s23s24;s18s19;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;5.2051,2.7688,0;4.3336,4.2691,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1996,3.7689,0;3.4612,2.759,0;2.6012,.5067,0;6.0588,5.2711,0;6.9302,3.7711,0;6.9279,5.776,0;7.7993,4.276,0;8.6671,5.7832,0;2.6038,-1.5046,0;6.0643,4.2712,0;7.8025,5.2809,0;2.5965,2.2567,0;-.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;5.6392,2.5206,0;4.333,4.7691,0;4.3388,1.7639,0;3.0315,4.0143,0;5.5668,5.1821,0;5.8861,5.7404,0;7.2523,3.3886,0;6.6092,3.3878,0;6.6048,6.1576,0;7.2468,6.1611,0;8.2918,4.3622,0;7.9707,3.8062,0;8.416,6.2156,0;9.0995,6.0344,0;8.9183,5.3509,0;2.1628,2.5055,0;
Duplicates	CHEMBL106525_p0;CHEMBL3277408_m2_p0;CHEMBL5076314_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p0.sdf