CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107341 (7829)

Formula C₂₈H₂₀N₂O₂

MW 416.48

InChIKey PAJNWHKWPTUINS-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

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 5.57

logP 6.8298

PSA 62.22

MR 130.742

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.42644

PM7_Total_Energy_ev -4670.24304

PM7_Electronic_Energy_ev -40124.14769

PM7_Dipole_Debye 2.82115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 417.64

PM7_COSMO_Volue_cubic_ang 506.05

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 6.629

PM7_Global_Hardness_ev 3.3145

PM7_Global_Softness_ev 0.3017046311660884

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -0.828625

PM7_Electrophilicity_ev 3.8463494116759693

OPENEYE_Name (~{E})-3-[4-(acridin-9-ylamino)phenyl]-2-phenyl-prop-2-enoic acid

SMILES c1ccc(cc1)C(=Cc2ccc(cc2)Nc3c4ccccc4nc5c3cccc5)C(=O)O

Canonical_SMILES OC(=O)/C(=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)/c1ccccc1

InChI 1/C28H20N2O2/c31-28(32)24(20-8-2-1-3-9-20)18-19-14-16-21(17-15-19)29-27-22-10-4-6-12-25(22)30-26-13-7-5-11-23(26)27/h1-18H,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C28H20N2O2/c31-28(32)24(20-8-2-1-3-9-20)18-19-14-16-21(17-15-19)29-27-22-10-4-6-12-25(22)30-26-13-7-5-11-23(26)27/h1-18H,(H,29,30)(H,31,32)/b24-18+

AuxInfo 1/1/N:1,4,5,2,3,6,7,10,11,8,9,14,15,12,13,16,17,26,20,21,24,18,19,27,22,23,25,28,30,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)(25,26)(31,32)/F:1,4,5,2,3,6,7,10,11,8,9,14,15,12,13,16,17,26,20,21,24,18,19,27,22,23,25,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2;d3;s4;d5;;;s6;d7;d12;s13;d8;s9;s12d13;d10s11;d14s18;s15s19;s16d17;s18d19;s20;s21w26;s27;s22d23;s24s25;d28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s30;s32;/rC:9.9617,7.5368,0;;5.2154,.0028,0;9.0957,8.037,0;9.9672,6.5368,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.2266,7.5321,0;9.0981,6.0319,0;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;8.2233,6.5269,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;7.3613,5.0246,0;7.3586,6.0246,0;6.4913,6.5223,0;2.6038,-1.5046,0;2.5965,2.2567,0;5.6266,6.02,0;6.4886,7.5223,0;10.394,7.7879,0;-.4337,.2487,0;5.6486,.2525,0;9.0951,8.537,0;10.4013,6.2886,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;7.7936,7.7822,0;9.1009,5.5319,0;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;7.795,4.7758,0;2.1628,2.5055,0;6.0549,7.7712,0;

Duplicates CHEMBL107341

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107341.sdf

Formula	C₂₈H₂₀N₂O₂
MW	416.48
InChIKey	PAJNWHKWPTUINS-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
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	5.57
logP	6.8298
PSA	62.22
MR	130.742
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.42644
PM7_Total_Energy_ev	-4670.24304
PM7_Electronic_Energy_ev	-40124.14769
PM7_Dipole_Debye	2.82115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	417.64
PM7_COSMO_Volue_cubic_ang	506.05
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	6.629
PM7_Global_Hardness_ev	3.3145
PM7_Global_Softness_ev	0.3017046311660884
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-0.828625
PM7_Electrophilicity_ev	3.8463494116759693
OPENEYE_Name	(~{E})-3-[4-(acridin-9-ylamino)phenyl]-2-phenyl-prop-2-enoic acid
SMILES	c1ccc(cc1)C(=Cc2ccc(cc2)Nc3c4ccccc4nc5c3cccc5)C(=O)O
Canonical_SMILES	OC(=O)/C(=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)/c1ccccc1
InChI	1/C28H20N2O2/c31-28(32)24(20-8-2-1-3-9-20)18-19-14-16-21(17-15-19)29-27-22-10-4-6-12-25(22)30-26-13-7-5-11-23(26)27/h1-18H,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C28H20N2O2/c31-28(32)24(20-8-2-1-3-9-20)18-19-14-16-21(17-15-19)29-27-22-10-4-6-12-25(22)30-26-13-7-5-11-23(26)27/h1-18H,(H,29,30)(H,31,32)/b24-18+
AuxInfo	1/1/N:1,4,5,2,3,6,7,10,11,8,9,14,15,12,13,16,17,26,20,21,24,18,19,27,22,23,25,28,30,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)(25,26)(31,32)/F:1,4,5,2,3,6,7,10,11,8,9,14,15,12,13,16,17,26,20,21,24,18,19,27,22,23,25,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2;d3;s4;d5;;;s6;d7;d12;s13;d8;s9;s12d13;d10s11;d14s18;s15s19;s16d17;s18d19;s20;s21w26;s27;s22d23;s24s25;d28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s30;s32;/rC:9.9617,7.5368,0;;5.2154,.0028,0;9.0957,8.037,0;9.9672,6.5368,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.2266,7.5321,0;9.0981,6.0319,0;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;8.2233,6.5269,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;7.3613,5.0246,0;7.3586,6.0246,0;6.4913,6.5223,0;2.6038,-1.5046,0;2.5965,2.2567,0;5.6266,6.02,0;6.4886,7.5223,0;10.394,7.7879,0;-.4337,.2487,0;5.6486,.2525,0;9.0951,8.537,0;10.4013,6.2886,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;7.7936,7.7822,0;9.1009,5.5319,0;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;7.795,4.7758,0;2.1628,2.5055,0;6.0549,7.7712,0;
Duplicates	CHEMBL107341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107341.sdf