CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107711_t0 (8250)

Formula C₂₀H₁₅N₃O₃

MW 345.36

InChIKey AAGGLXUSGBNBIU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 5.536

PSA 83.81

MR 102.526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.5474

PM7_Total_Energy_ev -4098.6602

PM7_Electronic_Energy_ev -30795.47729

PM7_Dipole_Debye 7.4232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -2.199

PM7_COSMO_Area_square_ang 350.87

PM7_COSMO_Volue_cubic_ang 392.2

PM7_Electron_Affinity_ev 2.199

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 6.189

PM7_Global_Hardness_ev 3.0945

PM7_Global_Softness_ev 0.3231539828728389

PM7_Chemical_Potential_ev -5.2935

PM7_Electronigativity_ev 5.2935

PM7_Back_Donation_Energy_ev -0.773625

PM7_Electrophilicity_ev 4.527571861366941

OPENEYE_Name ~{N}-(4-methoxyphenyl)-3-nitro-acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C20H15N3O3/c1-26-15-9-6-13(7-10-15)21-20-16-4-2-3-5-18(16)22-19-12-14(23(24)25)8-11-17(19)20/h2-12H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H16N3O3/c1-26-15-9-6-13(7-10-15)21-20-16-4-2-3-5-18(16)22-19-12-14(23(24)25)8-11-17(19)20/h2-12H,1H3,(H,21,22)(H,24,25)

AuxInfo 1/1/N:20,1,2,3,5,6,7,8,9,10,4,11,16,18,19,12,13,14,15,17,22,21,23,24,25,26/E:(6,7)(9,10)(24,25)/F:m/E:m/CRV:23.5/rA:41nCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;d3;s4;d5s12;s11s13;s6d7;s12d13;s8d11;s9d10;;s14d15;s16s17;s18;s23;d23;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;5.2154,.0028,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;2.6012,.5067,0;5.2158,-1.0053,0;-.6631,3.3782,0;-2.3951,3.3736,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-1.5304,3.8759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;5.6486,.2525,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;-2.6463,3.8059,0;-2.144,2.9412,0;-2.8275,3.1224,0;3.0309,1.7579,0;

Duplicates CHEMBL107711_t0;CHEMBL107711_t1;CHEMBL3277404_m2_t0;CHEMBL3277404_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107711_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107711_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107711_t0.sdf

Formula	C₂₀H₁₅N₃O₃
MW	345.36
InChIKey	AAGGLXUSGBNBIU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	5.536
PSA	83.81
MR	102.526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.5474
PM7_Total_Energy_ev	-4098.6602
PM7_Electronic_Energy_ev	-30795.47729
PM7_Dipole_Debye	7.4232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-2.199
PM7_COSMO_Area_square_ang	350.87
PM7_COSMO_Volue_cubic_ang	392.2
PM7_Electron_Affinity_ev	2.199
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	6.189
PM7_Global_Hardness_ev	3.0945
PM7_Global_Softness_ev	0.3231539828728389
PM7_Chemical_Potential_ev	-5.2935
PM7_Electronigativity_ev	5.2935
PM7_Back_Donation_Energy_ev	-0.773625
PM7_Electrophilicity_ev	4.527571861366941
OPENEYE_Name	~{N}-(4-methoxyphenyl)-3-nitro-acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C20H15N3O3/c1-26-15-9-6-13(7-10-15)21-20-16-4-2-3-5-18(16)22-19-12-14(23(24)25)8-11-17(19)20/h2-12H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H16N3O3/c1-26-15-9-6-13(7-10-15)21-20-16-4-2-3-5-18(16)22-19-12-14(23(24)25)8-11-17(19)20/h2-12H,1H3,(H,21,22)(H,24,25)
AuxInfo	1/1/N:20,1,2,3,5,6,7,8,9,10,4,11,16,18,19,12,13,14,15,17,22,21,23,24,25,26/E:(6,7)(9,10)(24,25)/F:m/E:m/CRV:23.5/rA:41nCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4;d6;s7;;d3;s4;d5s12;s11s13;s6d7;s12d13;s8d11;s9d10;;s14d15;s16s17;s18;s23;d23;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;5.2154,.0028,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;2.6012,.5067,0;5.2158,-1.0053,0;-.6631,3.3782,0;-2.3951,3.3736,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-1.5304,3.8759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;5.6486,.2525,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;-2.6463,3.8059,0;-2.144,2.9412,0;-2.8275,3.1224,0;3.0309,1.7579,0;
Duplicates	CHEMBL107711_t0;CHEMBL107711_t1;CHEMBL3277404_m2_t0;CHEMBL3277404_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107711_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107711_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107711_t0.sdf