CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106956 (7389)

Formula C₂₀H₁₄N₂O₂

MW 314.34

InChIKey DYQINKYTPHRKMD-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.9028

PSA 62.22

MR 95.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.58255

PM7_Total_Energy_ev -3607.38346

PM7_Electronic_Energy_ev -27171.21787

PM7_Dipole_Debye 2.77583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 319.28

PM7_COSMO_Volue_cubic_ang 362.05

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 6.698

PM7_Global_Hardness_ev 3.349

PM7_Global_Softness_ev 0.2985965959988056

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.83725

PM7_Electrophilicity_ev 3.7728768289041503

OPENEYE_Name 2-(acridin-9-ylamino)benzoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccccc4C(=O)O

Canonical_SMILES OC(=O)c1ccccc1Nc1c2ccccc2nc2c1cccc2

InChI 1/C20H14N2O2/c23-20(24)15-9-3-6-12-18(15)22-19-13-7-1-4-10-16(13)21-17-11-5-2-8-14(17)19/h1-12H,(H,21,22)(H,23,24)/f/h22-23H

InChI_3D 1S/C20H14N2O2/c23-20(24)15-9-3-6-12-18(15)22-19-13-7-1-4-10-16(13)21-17-11-5-2-8-14(17)19/h1-12H,(H,21,22)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1;d2;s3;s4;d5;s6;d7;s8;d9;d10s13;s11s14;d12s15;s13d14;s15;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s24;/rC:;5.2154,.0028,0;5.8481,4.1456,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;4.113,4.1409,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;3.2471,4.6411,0;2.6038,-1.5046,0;2.5965,2.2567,0;3.2474,5.6411,0;2.3809,4.1414,0;-.4337,.2487,0;5.6486,.2525,0;6.2804,4.3967,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;2.1628,2.5055,0;1.948,4.3915,0;

Duplicates CHEMBL106956;CHEMBL3277329_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106956.sdf

Formula	C₂₀H₁₄N₂O₂
MW	314.34
InChIKey	DYQINKYTPHRKMD-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.9028
PSA	62.22
MR	95.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.58255
PM7_Total_Energy_ev	-3607.38346
PM7_Electronic_Energy_ev	-27171.21787
PM7_Dipole_Debye	2.77583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	319.28
PM7_COSMO_Volue_cubic_ang	362.05
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	6.698
PM7_Global_Hardness_ev	3.349
PM7_Global_Softness_ev	0.2985965959988056
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.83725
PM7_Electrophilicity_ev	3.7728768289041503
OPENEYE_Name	2-(acridin-9-ylamino)benzoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccccc4C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1Nc1c2ccccc2nc2c1cccc2
InChI	1/C20H14N2O2/c23-20(24)15-9-3-6-12-18(15)22-19-13-7-1-4-10-16(13)21-17-11-5-2-8-14(17)19/h1-12H,(H,21,22)(H,23,24)/f/h22-23H
InChI_3D	1S/C20H14N2O2/c23-20(24)15-9-3-6-12-18(15)22-19-13-7-1-4-10-16(13)21-17-11-5-2-8-14(17)19/h1-12H,(H,21,22)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1;d2;s3;s4;d5;s6;d7;s8;d9;d10s13;s11s14;d12s15;s13d14;s15;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s24;/rC:;5.2154,.0028,0;5.8481,4.1456,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;4.113,4.1409,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;3.2471,4.6411,0;2.6038,-1.5046,0;2.5965,2.2567,0;3.2474,5.6411,0;2.3809,4.1414,0;-.4337,.2487,0;5.6486,.2525,0;6.2804,4.3967,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;2.1628,2.5055,0;1.948,4.3915,0;
Duplicates	CHEMBL106956;CHEMBL3277329_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106956.sdf