CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106135 (6439)

Formula C₁₉H₁₆N₄

MW 300.36

InChIKey RAKRBMRAEKCZEJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 5.5314

PSA 76.96

MR 97.6015

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.44672

PM7_Total_Energy_ev -3293.04891

PM7_Electronic_Energy_ev -25206.89589

PM7_Dipole_Debye 2.63101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.479

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 318.29

PM7_COSMO_Volue_cubic_ang 357.2

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 7.479

PM7_Energy_Gap_ev 5.894

PM7_Global_Hardness_ev 2.947

PM7_Global_Softness_ev 0.33932813030200204

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -0.73675

PM7_Electrophilicity_ev 3.4847343060739737

OPENEYE_Name ~{N}4-acridin-9-ylbenzene-1,2,4-triamine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)N)N

Canonical_SMILES Nc1ccc(cc1N)Nc1c2ccccc2nc2c1cccc2

InChI 1/C19H16N4/c20-15-10-9-12(11-16(15)21)22-19-13-5-1-3-7-17(13)23-18-8-4-2-6-14(18)19/h1-11H,20-21H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H16N4/c20-15-10-9-12(11-16(15)21)22-19-13-5-1-3-7-17(13)23-18-8-4-2-6-14(18)19/h1-11H,20-21H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,16,12,13,17,18,14,15,19,21,22,23,20/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s11d17;s12d13;s14d15;s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;/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;.2132,2.6266,0;-.6563,3.1205,0;1.0745,4.1328,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6605,4.1257,0;.2049,4.637,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.53,4.6195,0;.2008,5.6369,0;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;.2153,2.1266,0;-1.088,2.8681,0;1.5072,4.3833,0;-1.9613,4.3665,0;-1.5336,5.1195,0;-.2332,5.8852,0;.6328,5.8887,0;3.0289,2.5078,0;

Duplicates CHEMBL106135

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106135.sdf

Formula	C₁₉H₁₆N₄
MW	300.36
InChIKey	RAKRBMRAEKCZEJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	5.5314
PSA	76.96
MR	97.6015
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.44672
PM7_Total_Energy_ev	-3293.04891
PM7_Electronic_Energy_ev	-25206.89589
PM7_Dipole_Debye	2.63101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.479
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	318.29
PM7_COSMO_Volue_cubic_ang	357.2
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	7.479
PM7_Energy_Gap_ev	5.894
PM7_Global_Hardness_ev	2.947
PM7_Global_Softness_ev	0.33932813030200204
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-0.73675
PM7_Electrophilicity_ev	3.4847343060739737
OPENEYE_Name	~{N}4-acridin-9-ylbenzene-1,2,4-triamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)N)N
Canonical_SMILES	Nc1ccc(cc1N)Nc1c2ccccc2nc2c1cccc2
InChI	1/C19H16N4/c20-15-10-9-12(11-16(15)21)22-19-13-5-1-3-7-17(13)23-18-8-4-2-6-14(18)19/h1-11H,20-21H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H16N4/c20-15-10-9-12(11-16(15)21)22-19-13-5-1-3-7-17(13)23-18-8-4-2-6-14(18)19/h1-11H,20-21H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,16,12,13,17,18,14,15,19,21,22,23,20/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s11d17;s12d13;s14d15;s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;/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;.2132,2.6266,0;-.6563,3.1205,0;1.0745,4.1328,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6605,4.1257,0;.2049,4.637,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.53,4.6195,0;.2008,5.6369,0;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;.2153,2.1266,0;-1.088,2.8681,0;1.5072,4.3833,0;-1.9613,4.3665,0;-1.5336,5.1195,0;-.2332,5.8852,0;.6328,5.8887,0;3.0289,2.5078,0;
Duplicates	CHEMBL106135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106135.sdf