CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105991 (6270)

Formula C₂₁H₁₆N₂O₃

MW 344.37

InChIKey LOQRRKOWZQQCAP-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.668

PSA 71.45

MR 101.864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.56223

PM7_Total_Energy_ev -4051.86306

PM7_Electronic_Energy_ev -30158.17774

PM7_Dipole_Debye 0.51829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 357.57

PM7_COSMO_Volue_cubic_ang 397.51

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 6.525

PM7_Global_Hardness_ev 3.2625

PM7_Global_Softness_ev 0.3065134099616858

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.815625

PM7_Electrophilicity_ev 3.766560344827586

OPENEYE_Name 2-[4-(acridin-9-ylamino)phenoxy]acetic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H16N2O3/c24-20(25)13-26-15-11-9-14(10-12-15)22-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H16N2O3/c24-20(25)13-26-15-11-9-14(10-12-15)22-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,17,19,13,14,15,16,20,18,23,22,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(24,25)/F:1,2,3,4,5,6,7,8,9,10,11,12,21,17,19,13,14,15,16,20,18,23,22,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;s20;s15d16;s17s18;d20;s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s25;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.8481,4.1456,0;6.7074,6.6479,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5721,7.1502,0;5.8401,7.1456,0;6.7128,4.6479,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.2101,5.6492,0;6.2101,5.6466,0;2.1628,2.5055,0;5.8387,7.6456,0;

Duplicates CHEMBL105991

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105991.sdf

Formula	C₂₁H₁₆N₂O₃
MW	344.37
InChIKey	LOQRRKOWZQQCAP-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.668
PSA	71.45
MR	101.864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.56223
PM7_Total_Energy_ev	-4051.86306
PM7_Electronic_Energy_ev	-30158.17774
PM7_Dipole_Debye	0.51829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	357.57
PM7_COSMO_Volue_cubic_ang	397.51
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	6.525
PM7_Global_Hardness_ev	3.2625
PM7_Global_Softness_ev	0.3065134099616858
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.815625
PM7_Electrophilicity_ev	3.766560344827586
OPENEYE_Name	2-[4-(acridin-9-ylamino)phenoxy]acetic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H16N2O3/c24-20(25)13-26-15-11-9-14(10-12-15)22-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H16N2O3/c24-20(25)13-26-15-11-9-14(10-12-15)22-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,17,19,13,14,15,16,20,18,23,22,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(24,25)/F:1,2,3,4,5,6,7,8,9,10,11,12,21,17,19,13,14,15,16,20,18,23,22,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;s20;s15d16;s17s18;d20;s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s25;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.8481,4.1456,0;6.7074,6.6479,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5721,7.1502,0;5.8401,7.1456,0;6.7128,4.6479,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.2101,5.6492,0;6.2101,5.6466,0;2.1628,2.5055,0;5.8387,7.6456,0;
Duplicates	CHEMBL105991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105991.sdf