CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108003_s0 (8568)

Formula C₂₄H₂₂N₂O₃

MW 386.45

InChIKey OEIXMQLMVWARBJ-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

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 4.64

logP 5.8367

PSA 71.45

MR 116.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.9202

PM7_Total_Energy_ev -4501.83968

PM7_Electronic_Energy_ev -36932.48396

PM7_Dipole_Debye 2.7103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.109

PM7_LUMO_Energy_ev -1.608

PM7_COSMO_Area_square_ang 407.87

PM7_COSMO_Volue_cubic_ang 464.85

PM7_Electron_Affinity_ev 1.608

PM7_Ionization_Energy_ev 8.109

PM7_Energy_Gap_ev 6.501

PM7_Global_Hardness_ev 3.2505

PM7_Global_Softness_ev 0.3076449776957391

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -0.812625

PM7_Electrophilicity_ev 3.6309832718043378

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

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

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

InChI 1/C24H22N2O3/c1-2-7-22(24(27)28)29-17-14-12-16(13-15-17)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15,22H,2,7H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H22N2O3/c1-2-7-22(24(27)28)29-17-14-12-16(13-15-17)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15,22H,2,7H2,1H3,(H,25,26)(H,27,28)/t22-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,23,5,6,7,8,9,10,11,12,17,19,13,14,15,16,24,18,20,26,25,27,28,29/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(27,28)/F:21,22,1,2,3,4,23,5,6,7,8,9,10,11,12,17,19,13,14,15,16,24,18,20,26,25,28,27,29/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;;s21;s22;s20s23;s15d16;s17s18;d20;s20;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s26;s28;/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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;9.0732,6.7523,0;8.5755,5.8849,0;8.0778,5.0176,0;7.5801,4.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4502,2.6525,0;9.3122,4.1548,0;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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;9.5069,6.5034,0;8.6395,7.0011,0;9.322,7.186,0;8.1418,6.1338,0;9.0092,5.6361,0;8.5115,4.7687,0;7.6441,5.2664,0;7.3313,3.7165,0;2.1628,2.5055,0;9.7459,3.906,0;

Duplicates CHEMBL108003_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108003_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108003_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108003_s0.sdf

Formula	C₂₄H₂₂N₂O₃
MW	386.45
InChIKey	OEIXMQLMVWARBJ-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
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	4.64
logP	5.8367
PSA	71.45
MR	116.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.9202
PM7_Total_Energy_ev	-4501.83968
PM7_Electronic_Energy_ev	-36932.48396
PM7_Dipole_Debye	2.7103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.109
PM7_LUMO_Energy_ev	-1.608
PM7_COSMO_Area_square_ang	407.87
PM7_COSMO_Volue_cubic_ang	464.85
PM7_Electron_Affinity_ev	1.608
PM7_Ionization_Energy_ev	8.109
PM7_Energy_Gap_ev	6.501
PM7_Global_Hardness_ev	3.2505
PM7_Global_Softness_ev	0.3076449776957391
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-0.812625
PM7_Electrophilicity_ev	3.6309832718043378
OPENEYE_Name	(2~{R})-2-[4-(acridin-9-ylamino)phenoxy]pentanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)OC(C(=O)O)CCC
Canonical_SMILES	CCC[C@H](C(=O)O)Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H22N2O3/c1-2-7-22(24(27)28)29-17-14-12-16(13-15-17)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15,22H,2,7H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H22N2O3/c1-2-7-22(24(27)28)29-17-14-12-16(13-15-17)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15,22H,2,7H2,1H3,(H,25,26)(H,27,28)/t22-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,23,5,6,7,8,9,10,11,12,17,19,13,14,15,16,24,18,20,26,25,27,28,29/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(27,28)/F:21,22,1,2,3,4,23,5,6,7,8,9,10,11,12,17,19,13,14,15,16,24,18,20,26,25,28,27,29/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;;s21;s22;s20s23;s15d16;s17s18;d20;s20;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s26;s28;/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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;9.0732,6.7523,0;8.5755,5.8849,0;8.0778,5.0176,0;7.5801,4.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4502,2.6525,0;9.3122,4.1548,0;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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;9.5069,6.5034,0;8.6395,7.0011,0;9.322,7.186,0;8.1418,6.1338,0;9.0092,5.6361,0;8.5115,4.7687,0;7.6441,5.2664,0;7.3313,3.7165,0;2.1628,2.5055,0;9.7459,3.906,0;
Duplicates	CHEMBL108003_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108003_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108003_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108003_s0.sdf