CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106617 (6994)

Formula C₂₀H₁₄N₂O₃

MW 330.34

InChIKey PJCREJCNBYAPGT-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.6084

PSA 82.45

MR 97.775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.37169

PM7_Total_Energy_ev -3902.61907

PM7_Electronic_Energy_ev -28866.28211

PM7_Dipole_Debye 1.09033

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -1.844

PM7_COSMO_Area_square_ang 332.54

PM7_COSMO_Volue_cubic_ang 376.15

PM7_Electron_Affinity_ev 1.844

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 6.836

PM7_Global_Hardness_ev 3.418

PM7_Global_Softness_ev 0.29256875365710944

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -0.8545

PM7_Electrophilicity_ev 4.050416032767701

OPENEYE_Name 4-(acridin-9-ylamino)-3-hydroxy-benzoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4O)C(=O)O

Canonical_SMILES Oc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)C(=O)O

InChI 1/C20H14N2O3/c23-18-11-12(20(24)25)9-10-17(18)22-19-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)19/h1-11,23H,(H,21,22)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H14N2O3/c23-18-11-12(20(24)25)9-10-17(18)22-19-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)19/h1-11,23H,(H,21,22)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,21,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)/F:1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,21,22,24,25,23/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/rA:39nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;d8s12;s9s13;s10;s12d13;s11d17;s14;s15d16;s17s18;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;5.848,4.1352,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;6.7149,4.6337,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5801,4.1322,0;3.2382,4.6411,0;6.7167,5.6337,0;-.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;6.2778,2.8851,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9807,2.1329,0;4.9793,5.1381,0;2.1628,2.5055,0;2.8051,4.3912,0;7.1501,5.883,0;

Duplicates CHEMBL106617;CHEMBL3277323_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106617.sdf

Formula	C₂₀H₁₄N₂O₃
MW	330.34
InChIKey	PJCREJCNBYAPGT-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.6084
PSA	82.45
MR	97.775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.37169
PM7_Total_Energy_ev	-3902.61907
PM7_Electronic_Energy_ev	-28866.28211
PM7_Dipole_Debye	1.09033
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-1.844
PM7_COSMO_Area_square_ang	332.54
PM7_COSMO_Volue_cubic_ang	376.15
PM7_Electron_Affinity_ev	1.844
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	6.836
PM7_Global_Hardness_ev	3.418
PM7_Global_Softness_ev	0.29256875365710944
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-0.8545
PM7_Electrophilicity_ev	4.050416032767701
OPENEYE_Name	4-(acridin-9-ylamino)-3-hydroxy-benzoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4O)C(=O)O
Canonical_SMILES	Oc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)C(=O)O
InChI	1/C20H14N2O3/c23-18-11-12(20(24)25)9-10-17(18)22-19-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)19/h1-11,23H,(H,21,22)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H14N2O3/c23-18-11-12(20(24)25)9-10-17(18)22-19-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)19/h1-11,23H,(H,21,22)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,21,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)/F:1,2,3,4,5,6,8,9,7,10,11,14,12,13,15,16,17,19,18,20,21,22,24,25,23/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/rA:39nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;d8s12;s9s13;s10;s12d13;s11d17;s14;s15d16;s17s18;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;5.848,4.1352,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;6.7149,4.6337,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5801,4.1322,0;3.2382,4.6411,0;6.7167,5.6337,0;-.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;6.2778,2.8851,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9807,2.1329,0;4.9793,5.1381,0;2.1628,2.5055,0;2.8051,4.3912,0;7.1501,5.883,0;
Duplicates	CHEMBL106617;CHEMBL3277323_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106617.sdf