CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107231 (7698)

Formula C₂₀H₁₄N₂O₂

MW 314.34

InChIKey RJVCIMWGQYPKEF-NPQUBYNZNA-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 3.21

logP 4.9028

PSA 62.22

MR 95.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.57029

PM7_Total_Energy_ev -3607.21653

PM7_Electronic_Energy_ev -26866.1797

PM7_Dipole_Debye 3.30357

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -1.8

PM7_COSMO_Area_square_ang 324.64

PM7_COSMO_Volue_cubic_ang 365.1

PM7_Electron_Affinity_ev 1.8

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 6.843

PM7_Global_Hardness_ev 3.4215

PM7_Global_Softness_ev 0.29226947245360224

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -0.855375

PM7_Electrophilicity_ev 3.9842265453748356

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

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)C(=O)O

Canonical_SMILES OC(=O)c1cccc(c1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C20H14N2O2/c23-20(24)13-6-5-7-14(12-13)21-19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)19/h1-12H,(H,21,22)(H,23,24)/f/h21,23H

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

AuxInfo 1/1/N:1,2,3,4,5,8,11,6,7,9,10,12,15,18,13,14,16,17,19,20,22,21,23,24/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)(23,24)/F:1,2,3,4,5,8,11,6,7,9,10,12,15,18,13,14,16,17,19,20,22,21,24,23/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;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;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;5.8481,4.1456,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.9809,5.6458,0;2.6038,-1.5046,0;2.5965,2.2567,0;5.8463,6.1469,0;4.1143,6.1447,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;6.2804,4.3967,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;2.1628,2.5055,0;4.1137,6.6447,0;

Duplicates CHEMBL107231

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107231.sdf

Formula	C₂₀H₁₄N₂O₂
MW	314.34
InChIKey	RJVCIMWGQYPKEF-NPQUBYNZNA-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	3.21
logP	4.9028
PSA	62.22
MR	95.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.57029
PM7_Total_Energy_ev	-3607.21653
PM7_Electronic_Energy_ev	-26866.1797
PM7_Dipole_Debye	3.30357
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-1.8
PM7_COSMO_Area_square_ang	324.64
PM7_COSMO_Volue_cubic_ang	365.1
PM7_Electron_Affinity_ev	1.8
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	6.843
PM7_Global_Hardness_ev	3.4215
PM7_Global_Softness_ev	0.29226947245360224
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-0.855375
PM7_Electrophilicity_ev	3.9842265453748356
OPENEYE_Name	3-(acridin-9-ylamino)benzoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)C(=O)O
Canonical_SMILES	OC(=O)c1cccc(c1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C20H14N2O2/c23-20(24)13-6-5-7-14(12-13)21-19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)19/h1-12H,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H14N2O2/c23-20(24)13-6-5-7-14(12-13)21-19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)19/h1-12H,(H,21,22)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,8,11,6,7,9,10,12,15,18,13,14,16,17,19,20,22,21,23,24/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)(23,24)/F:1,2,3,4,5,8,11,6,7,9,10,12,15,18,13,14,16,17,19,20,22,21,24,23/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;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;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;5.8481,4.1456,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.9809,5.6458,0;2.6038,-1.5046,0;2.5965,2.2567,0;5.8463,6.1469,0;4.1143,6.1447,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;6.2804,4.3967,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;2.1628,2.5055,0;4.1137,6.6447,0;
Duplicates	CHEMBL107231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107231.sdf