CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106474 (6827)

Formula C₂₄H₂₂N₂O₂

MW 370.45

InChIKey PFPXDMURVHQDOX-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 8

Unbranched_Chain 4

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 4.37

logP 6.002

PSA 62.22

MR 114.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.47408

PM7_Total_Energy_ev -4207.23747

PM7_Electronic_Energy_ev -33235.51544

PM7_Dipole_Debye 2.27421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 404.66

PM7_COSMO_Volue_cubic_ang 454.31

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 6.713

PM7_Global_Hardness_ev 3.3565

PM7_Global_Softness_ev 0.29792939073439595

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -0.839125

PM7_Electrophilicity_ev 3.822328355429763

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

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

Canonical_SMILES OC(=O)CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H22N2O2/c27-23(28)12-6-1-7-17-13-15-18(16-14-17)25-24-19-8-2-4-10-21(19)26-22-11-5-3-9-20(22)24/h2-5,8-11,13-16H,1,6-7,12H2,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H22N2O2/c27-23(28)12-6-1-7-17-13-15-18(16-14-17)25-24-19-8-2-4-10-21(19)26-22-11-5-3-9-20(22)24/h2-5,8-11,13-16H,1,6-7,12H2,(H,25,26)(H,27,28)

AuxInfo 1/1/N:23,1,2,3,4,24,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,26,25,27,28/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(19,20)(21,22)(27,28)/F:23,1,2,3,4,24,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,26,25,28,27/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(19,20)(21,22)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22s23;s16d17;s18s19;d20;s20;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;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;10.1715,6.6571,0;6.7128,4.6479,0;9.3068,6.1548,0;7.5775,5.1502,0;8.4421,5.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;11.0389,6.1595,0;10.1688,7.6571,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;9.558,5.7225,0;9.0557,6.5872,0;7.3263,5.5826,0;7.8286,4.7179,0;8.6933,5.2202,0;8.191,6.0849,0;2.1628,2.5055,0;10.6012,7.9083,0;

Duplicates CHEMBL106474

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106474.sdf

Formula	C₂₄H₂₂N₂O₂
MW	370.45
InChIKey	PFPXDMURVHQDOX-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	8
Unbranched_Chain	4
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	4.37
logP	6.002
PSA	62.22
MR	114.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.47408
PM7_Total_Energy_ev	-4207.23747
PM7_Electronic_Energy_ev	-33235.51544
PM7_Dipole_Debye	2.27421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	404.66
PM7_COSMO_Volue_cubic_ang	454.31
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	6.713
PM7_Global_Hardness_ev	3.3565
PM7_Global_Softness_ev	0.29792939073439595
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-0.839125
PM7_Electrophilicity_ev	3.822328355429763
OPENEYE_Name	5-[4-(acridin-9-ylamino)phenyl]pentanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H22N2O2/c27-23(28)12-6-1-7-17-13-15-18(16-14-17)25-24-19-8-2-4-10-21(19)26-22-11-5-3-9-20(22)24/h2-5,8-11,13-16H,1,6-7,12H2,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H22N2O2/c27-23(28)12-6-1-7-17-13-15-18(16-14-17)25-24-19-8-2-4-10-21(19)26-22-11-5-3-9-20(22)24/h2-5,8-11,13-16H,1,6-7,12H2,(H,25,26)(H,27,28)
AuxInfo	1/1/N:23,1,2,3,4,24,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,26,25,27,28/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(19,20)(21,22)(27,28)/F:23,1,2,3,4,24,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,26,25,28,27/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(19,20)(21,22)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22s23;s16d17;s18s19;d20;s20;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;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;10.1715,6.6571,0;6.7128,4.6479,0;9.3068,6.1548,0;7.5775,5.1502,0;8.4421,5.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;11.0389,6.1595,0;10.1688,7.6571,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;9.558,5.7225,0;9.0557,6.5872,0;7.3263,5.5826,0;7.8286,4.7179,0;8.6933,5.2202,0;8.191,6.0849,0;2.1628,2.5055,0;10.6012,7.9083,0;
Duplicates	CHEMBL106474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106474.sdf