CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107683 (8214)

Formula C₂₀H₁₇N₃

MW 299.37

InChIKey QEHKQTNULLTLJL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 5.6764

PSA 50.94

MR 98.1631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.93635

PM7_Total_Energy_ev -3243.49983

PM7_Electronic_Energy_ev -25392.15194

PM7_Dipole_Debye 2.44791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -1.533

PM7_COSMO_Area_square_ang 321.86

PM7_COSMO_Volue_cubic_ang 365.35

PM7_Electron_Affinity_ev 1.533

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 3.5160561555075596

OPENEYE_Name ~{N}3-acridin-9-yl-4-methyl-benzene-1,3-diamine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(ccc4C)N

Canonical_SMILES Nc1ccc(c(c1)Nc1c2ccccc2nc2c1cccc2)C

InChI 1/C20H17N3/c1-13-10-11-14(21)12-19(13)23-20-15-6-2-4-8-17(15)22-18-9-5-3-7-16(18)20/h2-12H,21H2,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H17N3/c1-13-10-11-14(21)12-19(13)23-20-15-6-2-4-8-17(15)22-18-9-5-3-7-16(18)20/h2-12H,21H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,4,5,6,8,9,7,10,11,14,17,12,13,15,16,18,19,22,21,23/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7;d8s12;s9s13;s10d11;s11d14;s12d13;s14;s15d16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6651,4.1282,0;.2065,2.6279,0;1.7358,0,0;3.4735,.0022,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6653,3.1282,0;1.0786,3.1276,0;2.6012,.5067,0;1.9332,4.6376,0;2.6038,-1.5046,0;-1.5307,2.6271,0;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;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0988,4.377,0;.2064,2.1279,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;-1.5301,2.1271,0;-1.9641,2.8766,0;3.0289,2.5078,0;

Duplicates CHEMBL107683;CHEMBL1202983_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107683.sdf

Formula	C₂₀H₁₇N₃
MW	299.37
InChIKey	QEHKQTNULLTLJL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	5.6764
PSA	50.94
MR	98.1631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.93635
PM7_Total_Energy_ev	-3243.49983
PM7_Electronic_Energy_ev	-25392.15194
PM7_Dipole_Debye	2.44791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-1.533
PM7_COSMO_Area_square_ang	321.86
PM7_COSMO_Volue_cubic_ang	365.35
PM7_Electron_Affinity_ev	1.533
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	3.5160561555075596
OPENEYE_Name	~{N}3-acridin-9-yl-4-methyl-benzene-1,3-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(ccc4C)N
Canonical_SMILES	Nc1ccc(c(c1)Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C20H17N3/c1-13-10-11-14(21)12-19(13)23-20-15-6-2-4-8-17(15)22-18-9-5-3-7-16(18)20/h2-12H,21H2,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H17N3/c1-13-10-11-14(21)12-19(13)23-20-15-6-2-4-8-17(15)22-18-9-5-3-7-16(18)20/h2-12H,21H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,4,5,6,8,9,7,10,11,14,17,12,13,15,16,18,19,22,21,23/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7;d8s12;s9s13;s10d11;s11d14;s12d13;s14;s15d16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6651,4.1282,0;.2065,2.6279,0;1.7358,0,0;3.4735,.0022,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6653,3.1282,0;1.0786,3.1276,0;2.6012,.5067,0;1.9332,4.6376,0;2.6038,-1.5046,0;-1.5307,2.6271,0;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;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0988,4.377,0;.2064,2.1279,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;-1.5301,2.1271,0;-1.9641,2.8766,0;3.0289,2.5078,0;
Duplicates	CHEMBL107683;CHEMBL1202983_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107683.sdf