CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107186 (7643)

Formula C₂₄H₂₂N₂O₃

MW 386.45

InChIKey MKXYPUCXPNCLAQ-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 9

Unbranched_Chain 5

Chiral_Centers 0

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 3.97

logP 5.8383

PSA 71.45

MR 116.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.37095

PM7_Total_Energy_ev -4502.08428

PM7_Electronic_Energy_ev -35309.12528

PM7_Dipole_Debye 3.33615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.081

PM7_LUMO_Energy_ev -1.61

PM7_COSMO_Area_square_ang 416.35

PM7_COSMO_Volue_cubic_ang 463.55

PM7_Electron_Affinity_ev 1.61

PM7_Ionization_Energy_ev 8.081

PM7_Energy_Gap_ev 6.471

PM7_Global_Hardness_ev 3.2355

PM7_Global_Softness_ev 0.3090712409210323

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -0.808875

PM7_Electrophilicity_ev 3.628321781795704

OPENEYE_Name 5-[4-(acridin-9-ylamino)phenoxy]pentanoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)OCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCOc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H22N2O3/c27-23(28)11-5-6-16-29-18-14-12-17(13-15-18)25-24-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)24/h1-4,7-10,12-15H,5-6,11,16H2,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H22N2O3/c27-23(28)11-5-6-16-29-18-14-12-17(13-15-18)25-24-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)24/h1-4,7-10,12-15H,5-6,11,16H2,(H,25,26)(H,27,28)

AuxInfo 1/1/N:1,2,3,4,22,23,5,6,7,8,21,9,10,11,12,24,17,19,13,14,15,16,20,18,26,25,27,28,29/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(19,20)(21,22)(27,28)/F:1,2,3,4,22,23,5,6,7,8,21,9,10,11,12,24,17,19,13,14,15,16,20,18,26,25,28,27,29/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(19,20)(21,22)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;s20;s21;s22;s23;s15d16;s17s18;d20;s20;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;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;4.1042,4.1358,0;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;6.6994,9.6479,0;6.7021,8.6479,0;6.7048,7.6479,0;6.7074,6.6479,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5641,10.1502,0;5.8321,10.1456,0;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;7.2021,8.6492,0;6.2021,8.6466,0;7.2048,7.6492,0;6.2048,7.6466,0;7.2074,6.6492,0;6.2074,6.6466,0;7.2101,5.6492,0;6.2101,5.6466,0;2.1628,2.5055,0;5.8307,10.6456,0;

Duplicates CHEMBL107186

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107186.sdf

Formula	C₂₄H₂₂N₂O₃
MW	386.45
InChIKey	MKXYPUCXPNCLAQ-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	9
Unbranched_Chain	5
Chiral_Centers	0
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	3.97
logP	5.8383
PSA	71.45
MR	116.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.37095
PM7_Total_Energy_ev	-4502.08428
PM7_Electronic_Energy_ev	-35309.12528
PM7_Dipole_Debye	3.33615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.081
PM7_LUMO_Energy_ev	-1.61
PM7_COSMO_Area_square_ang	416.35
PM7_COSMO_Volue_cubic_ang	463.55
PM7_Electron_Affinity_ev	1.61
PM7_Ionization_Energy_ev	8.081
PM7_Energy_Gap_ev	6.471
PM7_Global_Hardness_ev	3.2355
PM7_Global_Softness_ev	0.3090712409210323
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-0.808875
PM7_Electrophilicity_ev	3.628321781795704
OPENEYE_Name	5-[4-(acridin-9-ylamino)phenoxy]pentanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)OCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCOc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H22N2O3/c27-23(28)11-5-6-16-29-18-14-12-17(13-15-18)25-24-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)24/h1-4,7-10,12-15H,5-6,11,16H2,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H22N2O3/c27-23(28)11-5-6-16-29-18-14-12-17(13-15-18)25-24-19-7-1-3-9-21(19)26-22-10-4-2-8-20(22)24/h1-4,7-10,12-15H,5-6,11,16H2,(H,25,26)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,22,23,5,6,7,8,21,9,10,11,12,24,17,19,13,14,15,16,20,18,26,25,27,28,29/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(19,20)(21,22)(27,28)/F:1,2,3,4,22,23,5,6,7,8,21,9,10,11,12,24,17,19,13,14,15,16,20,18,26,25,28,27,29/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(19,20)(21,22)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;s20;s21;s22;s23;s15d16;s17s18;d20;s20;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;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;4.1042,4.1358,0;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;6.6994,9.6479,0;6.7021,8.6479,0;6.7048,7.6479,0;6.7074,6.6479,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5641,10.1502,0;5.8321,10.1456,0;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;7.2021,8.6492,0;6.2021,8.6466,0;7.2048,7.6492,0;6.2048,7.6466,0;7.2074,6.6492,0;6.2074,6.6466,0;7.2101,5.6492,0;6.2101,5.6466,0;2.1628,2.5055,0;5.8307,10.6456,0;
Duplicates	CHEMBL107186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107186.sdf