CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108453 (9045)

Formula C₂₁H₁₆N₂O₂

MW 328.37

InChIKey NNNIHSZIBZTBPO-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

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 3.29

logP 4.8317

PSA 62.22

MR 100.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.73714

PM7_Total_Energy_ev -3757.30938

PM7_Electronic_Energy_ev -28959.85792

PM7_Dipole_Debye 2.9842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -1.607

PM7_COSMO_Area_square_ang 338.27

PM7_COSMO_Volue_cubic_ang 390.84

PM7_Electron_Affinity_ev 1.607

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 3.6530536226415093

OPENEYE_Name 2-[3-(acridin-9-ylamino)phenyl]acetic acid

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

Canonical_SMILES OC(=O)Cc1cccc(c1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H16N2O2/c24-20(25)13-14-6-5-7-15(12-14)22-21-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H16N2O2/c24-20(25)13-14-6-5-7-15(12-14)22-21-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,8,11,6,7,9,10,12,21,15,18,13,14,16,17,20,19,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(24,25)/F:1,2,3,4,5,8,11,6,7,9,10,12,21,15,18,13,14,16,17,20,19,23,22,25,24/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;s13d14;;s15s20;s16d17;s18s19;d20;s20;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;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;4.9797,6.6458,0;4.9809,5.6458,0;2.6038,-1.5046,0;2.5965,2.2567,0;5.8451,7.1469,0;4.1131,7.1447,0;-.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;4.4809,5.6452,0;5.4809,5.6464,0;2.1628,2.5055,0;4.1125,7.6447,0;

Duplicates CHEMBL108453;CHEMBL3277330_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108453.sdf

Formula	C₂₁H₁₆N₂O₂
MW	328.37
InChIKey	NNNIHSZIBZTBPO-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
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	3.29
logP	4.8317
PSA	62.22
MR	100.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.73714
PM7_Total_Energy_ev	-3757.30938
PM7_Electronic_Energy_ev	-28959.85792
PM7_Dipole_Debye	2.9842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-1.607
PM7_COSMO_Area_square_ang	338.27
PM7_COSMO_Volue_cubic_ang	390.84
PM7_Electron_Affinity_ev	1.607
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	3.6530536226415093
OPENEYE_Name	2-[3-(acridin-9-ylamino)phenyl]acetic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H16N2O2/c24-20(25)13-14-6-5-7-15(12-14)22-21-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H16N2O2/c24-20(25)13-14-6-5-7-15(12-14)22-21-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,8,11,6,7,9,10,12,21,15,18,13,14,16,17,20,19,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)(24,25)/F:1,2,3,4,5,8,11,6,7,9,10,12,21,15,18,13,14,16,17,20,19,23,22,25,24/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;s13d14;;s15s20;s16d17;s18s19;d20;s20;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;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;4.9797,6.6458,0;4.9809,5.6458,0;2.6038,-1.5046,0;2.5965,2.2567,0;5.8451,7.1469,0;4.1131,7.1447,0;-.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;4.4809,5.6452,0;5.4809,5.6464,0;2.1628,2.5055,0;4.1125,7.6447,0;
Duplicates	CHEMBL108453;CHEMBL3277330_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108453.sdf