CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110560_s0 (11418)

Formula C₂₂H₁₈N₂O₃

MW 358.4

InChIKey VJMLHHBJIAIQLB-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 5.0565

PSA 71.45

MR 106.671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.96356

PM7_Total_Energy_ev -4201.98698

PM7_Electronic_Energy_ev -32763.24284

PM7_Dipole_Debye 2.50023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.126

PM7_LUMO_Energy_ev -1.619

PM7_COSMO_Area_square_ang 371.73

PM7_COSMO_Volue_cubic_ang 420.83

PM7_Electron_Affinity_ev 1.619

PM7_Ionization_Energy_ev 8.126

PM7_Energy_Gap_ev 6.507

PM7_Global_Hardness_ev 3.2535

PM7_Global_Softness_ev 0.3073613032119256

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.813375

PM7_Electrophilicity_ev 3.648571730444137

OPENEYE_Name (2~{R})-2-[4-(acridin-9-ylamino)phenoxy]propanoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)OC(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C

InChI 1/C22H18N2O3/c1-14(22(25)26)27-16-12-10-15(11-13-16)23-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-14H,1H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H18N2O3/c1-14(22(25)26)27-16-12-10-15(11-13-16)23-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-14H,1H3,(H,23,24)(H,25,26)/t14-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,17,19,13,14,15,16,18,20,24,23,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(25,26)/F:21,1,2,3,4,5,6,7,8,9,10,11,12,22,17,19,13,14,15,16,18,20,24,23,26,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;;s20s21;s15d16;s17s18;d20;s20;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s24;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.8481,4.1456,0;8.4475,3.6525,0;8.0778,5.0176,0;7.5801,4.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;9.3122,4.1548,0;8.4502,2.6525,0;6.7128,4.6479,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.5115,4.7687,0;7.6441,5.2664,0;8.3267,5.4513,0;7.3313,3.7165,0;2.1628,2.5055,0;8.8838,2.4037,0;

Duplicates CHEMBL110560_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110560_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110560_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110560_s0.sdf

Formula	C₂₂H₁₈N₂O₃
MW	358.4
InChIKey	VJMLHHBJIAIQLB-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	5.0565
PSA	71.45
MR	106.671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.96356
PM7_Total_Energy_ev	-4201.98698
PM7_Electronic_Energy_ev	-32763.24284
PM7_Dipole_Debye	2.50023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.126
PM7_LUMO_Energy_ev	-1.619
PM7_COSMO_Area_square_ang	371.73
PM7_COSMO_Volue_cubic_ang	420.83
PM7_Electron_Affinity_ev	1.619
PM7_Ionization_Energy_ev	8.126
PM7_Energy_Gap_ev	6.507
PM7_Global_Hardness_ev	3.2535
PM7_Global_Softness_ev	0.3073613032119256
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.813375
PM7_Electrophilicity_ev	3.648571730444137
OPENEYE_Name	(2~{R})-2-[4-(acridin-9-ylamino)phenoxy]propanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)OC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C22H18N2O3/c1-14(22(25)26)27-16-12-10-15(11-13-16)23-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-14H,1H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H18N2O3/c1-14(22(25)26)27-16-12-10-15(11-13-16)23-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-14H,1H3,(H,23,24)(H,25,26)/t14-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,17,19,13,14,15,16,18,20,24,23,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(25,26)/F:21,1,2,3,4,5,6,7,8,9,10,11,12,22,17,19,13,14,15,16,18,20,24,23,26,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;;s20s21;s15d16;s17s18;d20;s20;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s24;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.8481,4.1456,0;8.4475,3.6525,0;8.0778,5.0176,0;7.5801,4.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;9.3122,4.1548,0;8.4502,2.6525,0;6.7128,4.6479,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.5115,4.7687,0;7.6441,5.2664,0;8.3267,5.4513,0;7.3313,3.7165,0;2.1628,2.5055,0;8.8838,2.4037,0;
Duplicates	CHEMBL110560_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110560_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110560_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110560_s0.sdf