CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106759 (7160)

Formula C₂₉H₃₂N₂O₂

MW 440.58

InChIKey OWWUVNCFQFKDSJ-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 6.84

logP 7.9525

PSA 62.22

MR 138.794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.39175

PM7_Total_Energy_ev -4957.03587

PM7_Electronic_Energy_ev -41742.20172

PM7_Dipole_Debye 2.92356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 504.91

PM7_COSMO_Volue_cubic_ang 566.01

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 6.678

PM7_Global_Hardness_ev 3.339

PM7_Global_Softness_ev 0.2994908655286014

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -0.83475

PM7_Electrophilicity_ev 3.7496280323450133

OPENEYE_Name 10-[4-(acridin-9-ylamino)phenyl]decanoic acid

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

Canonical_SMILES OC(=O)CCCCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C29H32N2O2/c32-28(33)17-7-5-3-1-2-4-6-12-22-18-20-23(21-19-22)30-29-24-13-8-10-15-26(24)31-27-16-11-9-14-25(27)29/h8-11,13-16,18-21H,1-7,12,17H2,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C29H32N2O2/c32-28(33)17-7-5-3-1-2-4-6-12-22-18-20-23(21-19-22)30-29-24-13-8-10-15-26(24)31-27-16-11-9-14-25(27)29/h8-11,13-16,18-21H,1-7,12,17H2,(H,30,31)(H,32,33)

AuxInfo 1/1/N:29,27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,31,30,32,33/E:(8,9)(10,11)(13,14)(15,16)(18,19)(20,21)(24,25)(26,27)(32,33)/F:29,27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,31,30,33,32/E:(8,9)(10,11)(13,14)(15,16)(18,19)(20,21)(24,25)(26,27)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24;s25;s26;s27s28;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s33;/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;14.495,9.1687,0;6.7128,4.6479,0;13.6303,8.6664,0;7.5775,5.1502,0;12.7656,8.1641,0;8.4421,5.6525,0;11.9009,7.6618,0;9.3068,6.1548,0;11.0362,7.1595,0;10.1715,6.6571,0;2.6038,-1.5046,0;2.5965,2.2567,0;15.3623,8.671,0;14.4923,10.1687,0;-.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;13.8814,8.2341,0;13.3791,9.0987,0;7.3263,5.5826,0;7.8286,4.7179,0;13.0167,7.7317,0;12.5144,8.5964,0;8.191,6.0849,0;8.6933,5.2202,0;12.1521,7.2294,0;11.6497,8.0941,0;9.0557,6.5872,0;9.558,5.7225,0;11.2874,6.7271,0;10.7851,7.5918,0;9.9204,7.0895,0;10.4227,6.2248,0;2.1628,2.5055,0;14.9246,10.4199,0;

Duplicates CHEMBL106759;CHEMBL3249611_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106759.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106759.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106759.sdf

Formula	C₂₉H₃₂N₂O₂
MW	440.58
InChIKey	OWWUVNCFQFKDSJ-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	6.84
logP	7.9525
PSA	62.22
MR	138.794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.39175
PM7_Total_Energy_ev	-4957.03587
PM7_Electronic_Energy_ev	-41742.20172
PM7_Dipole_Debye	2.92356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	504.91
PM7_COSMO_Volue_cubic_ang	566.01
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	6.678
PM7_Global_Hardness_ev	3.339
PM7_Global_Softness_ev	0.2994908655286014
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-0.83475
PM7_Electrophilicity_ev	3.7496280323450133
OPENEYE_Name	10-[4-(acridin-9-ylamino)phenyl]decanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C29H32N2O2/c32-28(33)17-7-5-3-1-2-4-6-12-22-18-20-23(21-19-22)30-29-24-13-8-10-15-26(24)31-27-16-11-9-14-25(27)29/h8-11,13-16,18-21H,1-7,12,17H2,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C29H32N2O2/c32-28(33)17-7-5-3-1-2-4-6-12-22-18-20-23(21-19-22)30-29-24-13-8-10-15-26(24)31-27-16-11-9-14-25(27)29/h8-11,13-16,18-21H,1-7,12,17H2,(H,30,31)(H,32,33)
AuxInfo	1/1/N:29,27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,31,30,32,33/E:(8,9)(10,11)(13,14)(15,16)(18,19)(20,21)(24,25)(26,27)(32,33)/F:29,27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,31,30,33,32/E:(8,9)(10,11)(13,14)(15,16)(18,19)(20,21)(24,25)(26,27)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24;s25;s26;s27s28;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s33;/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;14.495,9.1687,0;6.7128,4.6479,0;13.6303,8.6664,0;7.5775,5.1502,0;12.7656,8.1641,0;8.4421,5.6525,0;11.9009,7.6618,0;9.3068,6.1548,0;11.0362,7.1595,0;10.1715,6.6571,0;2.6038,-1.5046,0;2.5965,2.2567,0;15.3623,8.671,0;14.4923,10.1687,0;-.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;13.8814,8.2341,0;13.3791,9.0987,0;7.3263,5.5826,0;7.8286,4.7179,0;13.0167,7.7317,0;12.5144,8.5964,0;8.191,6.0849,0;8.6933,5.2202,0;12.1521,7.2294,0;11.6497,8.0941,0;9.0557,6.5872,0;9.558,5.7225,0;11.2874,6.7271,0;10.7851,7.5918,0;9.9204,7.0895,0;10.4227,6.2248,0;2.1628,2.5055,0;14.9246,10.4199,0;
Duplicates	CHEMBL106759;CHEMBL3249611_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106759.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106759.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106759.sdf