CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106046 (6340)

Formula C₂₄H₂₂N₂O₂

MW 370.45

InChIKey DSBQOPCMNHPVRD-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

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 4.03

logP 5.7842

PSA 62.22

MR 114.918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.30238

PM7_Total_Energy_ev -4207.35117

PM7_Electronic_Energy_ev -34193.69925

PM7_Dipole_Debye 2.14247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.674

PM7_COSMO_Area_square_ang 397.76

PM7_COSMO_Volue_cubic_ang 453.13

PM7_Electron_Affinity_ev 1.674

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 6.776

PM7_Global_Hardness_ev 3.388

PM7_Global_Softness_ev 0.29515938606847697

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.847

PM7_Electrophilicity_ev 3.781559031877214

OPENEYE_Name 3-[4-[(4-ethylacridin-9-yl)amino]phenyl]propanoic acid

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

Canonical_SMILES CCc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)CCC(=O)O

InChI 1/C24H22N2O2/c1-2-17-6-5-8-20-23(17)26-21-9-4-3-7-19(21)24(20)25-18-13-10-16(11-14-18)12-15-22(27)28/h3-11,13-14H,2,12,15H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H22N2O2/c1-2-17-6-5-8-20-23(17)26-21-9-4-3-7-19(21)24(20)25-18-13-10-16(11-14-18)12-15-22(27)28/h3-11,13-14H,2,12,15H2,1H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:21,23,1,2,3,6,4,5,9,7,8,22,10,11,24,14,15,18,12,13,16,20,17,19,26,25,27,28/E:(10,11)(13,14)(27,28)/F:21,23,1,2,3,6,4,5,9,7,8,22,10,11,24,14,15,18,12,13,16,20,17,19,26,25,28,27/E:(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;d4;s5;s7d8;d6;d9s12;s13s15;s10d11;s12d13;;;s14;s15s21;s20s22;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/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;8.4421,5.6525,0;4.3401,-3.5068,0;6.7128,4.6479,0;4.3412,-2.5068,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;9.3095,5.1548,0;8.4395,6.6525,0;-.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;4.8401,-3.5073,0;3.8401,-3.5063,0;4.3396,-4.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;4.8412,-2.5073,0;3.8412,-2.5063,0;7.8286,4.7179,0;7.3263,5.5826,0;2.1628,2.5055,0;8.8718,6.9037,0;

Duplicates CHEMBL106046;CHEMBL3249612_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106046.sdf

Formula	C₂₄H₂₂N₂O₂
MW	370.45
InChIKey	DSBQOPCMNHPVRD-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
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	4.03
logP	5.7842
PSA	62.22
MR	114.918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.30238
PM7_Total_Energy_ev	-4207.35117
PM7_Electronic_Energy_ev	-34193.69925
PM7_Dipole_Debye	2.14247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.674
PM7_COSMO_Area_square_ang	397.76
PM7_COSMO_Volue_cubic_ang	453.13
PM7_Electron_Affinity_ev	1.674
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	6.776
PM7_Global_Hardness_ev	3.388
PM7_Global_Softness_ev	0.29515938606847697
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.847
PM7_Electrophilicity_ev	3.781559031877214
OPENEYE_Name	3-[4-[(4-ethylacridin-9-yl)amino]phenyl]propanoic acid
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)CC)Nc4ccc(cc4)CCC(=O)O
Canonical_SMILES	CCc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)CCC(=O)O
InChI	1/C24H22N2O2/c1-2-17-6-5-8-20-23(17)26-21-9-4-3-7-19(21)24(20)25-18-13-10-16(11-14-18)12-15-22(27)28/h3-11,13-14H,2,12,15H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H22N2O2/c1-2-17-6-5-8-20-23(17)26-21-9-4-3-7-19(21)24(20)25-18-13-10-16(11-14-18)12-15-22(27)28/h3-11,13-14H,2,12,15H2,1H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:21,23,1,2,3,6,4,5,9,7,8,22,10,11,24,14,15,18,12,13,16,20,17,19,26,25,27,28/E:(10,11)(13,14)(27,28)/F:21,23,1,2,3,6,4,5,9,7,8,22,10,11,24,14,15,18,12,13,16,20,17,19,26,25,28,27/E:(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;d4;s5;s7d8;d6;d9s12;s13s15;s10d11;s12d13;;;s14;s15s21;s20s22;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/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;8.4421,5.6525,0;4.3401,-3.5068,0;6.7128,4.6479,0;4.3412,-2.5068,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;9.3095,5.1548,0;8.4395,6.6525,0;-.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;4.8401,-3.5073,0;3.8401,-3.5063,0;4.3396,-4.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;4.8412,-2.5073,0;3.8412,-2.5063,0;7.8286,4.7179,0;7.3263,5.5826,0;2.1628,2.5055,0;8.8718,6.9037,0;
Duplicates	CHEMBL106046;CHEMBL3249612_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106046.sdf