CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106952 (7383)

Formula C₂₂H₁₈N₂O₂

MW 342.4

InChIKey ZKWVDMBFBVKQBD-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

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 3.59

logP 5.1401

PSA 62.22

MR 105.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.32099

PM7_Total_Energy_ev -3907.4231

PM7_Electronic_Energy_ev -30383.37413

PM7_Dipole_Debye 2.4046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 361.54

PM7_COSMO_Volue_cubic_ang 408.51

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 6.605

PM7_Global_Hardness_ev 3.3025

PM7_Global_Softness_ev 0.3028009084027252

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.825625

PM7_Electrophilicity_ev 3.6195624905374717

OPENEYE_Name 2-[4-[(4-methylacridin-9-yl)amino]phenyl]acetic acid

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C

InChI 1/C22H18N2O2/c1-14-5-4-7-18-21(14)24-19-8-3-2-6-17(19)22(18)23-16-11-9-15(10-12-16)13-20(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H18N2O2/c1-14-5-4-7-18-21(14)24-19-8-3-2-6-17(19)22(18)23-16-11-9-15(10-12-16)13-20(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26)

AuxInfo 1/1/N:21,1,2,3,6,4,5,9,7,8,10,11,22,15,14,18,12,13,16,20,17,19,24,23,25,26/E:(9,10)(11,12)(25,26)/F:21,1,2,3,6,4,5,9,7,8,10,11,22,15,14,18,12,13,16,20,17,19,24,23,26,25/E:(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;d4;s5;s7d8;d6;d9s12;s13s15;s10d11;s12d13;;s15;s14s20;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s26;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;7.5775,5.1502,0;4.3412,-2.5068,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4448,4.6525,0;7.5748,6.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;8.0071,6.4014,0;

Duplicates CHEMBL106952

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106952.sdf

Formula	C₂₂H₁₈N₂O₂
MW	342.4
InChIKey	ZKWVDMBFBVKQBD-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
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	3.59
logP	5.1401
PSA	62.22
MR	105.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.32099
PM7_Total_Energy_ev	-3907.4231
PM7_Electronic_Energy_ev	-30383.37413
PM7_Dipole_Debye	2.4046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	361.54
PM7_COSMO_Volue_cubic_ang	408.51
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	6.605
PM7_Global_Hardness_ev	3.3025
PM7_Global_Softness_ev	0.3028009084027252
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.825625
PM7_Electrophilicity_ev	3.6195624905374717
OPENEYE_Name	2-[4-[(4-methylacridin-9-yl)amino]phenyl]acetic acid
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2C
InChI	1/C22H18N2O2/c1-14-5-4-7-18-21(14)24-19-8-3-2-6-17(19)22(18)23-16-11-9-15(10-12-16)13-20(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H18N2O2/c1-14-5-4-7-18-21(14)24-19-8-3-2-6-17(19)22(18)23-16-11-9-15(10-12-16)13-20(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
AuxInfo	1/1/N:21,1,2,3,6,4,5,9,7,8,10,11,22,15,14,18,12,13,16,20,17,19,24,23,25,26/E:(9,10)(11,12)(25,26)/F:21,1,2,3,6,4,5,9,7,8,10,11,22,15,14,18,12,13,16,20,17,19,24,23,26,25/E:(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;d4;s5;s7d8;d6;d9s12;s13s15;s10d11;s12d13;;s15;s14s20;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s26;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;7.5775,5.1502,0;4.3412,-2.5068,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4448,4.6525,0;7.5748,6.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;8.0071,6.4014,0;
Duplicates	CHEMBL106952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106952.sdf