CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110298_p0 (11128)

Formula C₂₂H₂₆N₂O₂

MW 350.46

InChIKey ABYLWTIWGBIVQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 3.9129

PSA 40.62

MR 107.753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.10218

PM7_Total_Energy_ev -4015.7696

PM7_Electronic_Energy_ev -31369.6677

PM7_Dipole_Debye 3.57383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 403.3

PM7_COSMO_Volue_cubic_ang 455.91

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 3.5287022253129345

OPENEYE_Name 2-[5-[benzyl(ethyl)amino]pentyl]isoindoline-1,3-dione

SMILES c1ccc(cc1)CN(CC)CCCCCN2C(=O)c3ccccc3C2=O

Canonical_SMILES CCN(Cc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cccc2

InChI 1/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3

InChI_3D 1S/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3

AuxInfo 1/0/N:15,21,1,17,4,5,2,3,19,18,8,9,6,7,22,20,16,12,10,11,13,14,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;s12;;s17;s17;s18;s15;s19;s13s14s20;s16s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:9.7592,-5.5084,0;;0,-1.0058,0;8.8946,-6.011,0;9.762,-4.5084,0;.868,.5079,0;.868,-1.5037,0;8.0241,-5.5084,0;8.8915,-4.0058,0;1.736,0,0;1.736,-1.0071,0;8.0181,-4.5033,0;2.6938,.311,0;2.6938,-1.3184,0;4.554,-4.5035,0;7.152,-4.0034,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2859,-1.5034,0;4.2858,-.5035,0;5.42,-4.0035,0;6.2859,-2.5034,0;3.2858,-.5036,0;6.286,-3.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;10.1922,-5.7584,0;-.4337,.2487,0;-.4327,-1.2564,0;8.8954,-6.511,0;10.1954,-4.259,0;.868,1.0079,0;.8677,-2.0037,0;7.5918,-5.7598,0;8.8929,-3.5058,0;4.804,-4.9365,0;4.304,-4.0705,0;4.121,-4.7536,0;6.9021,-4.4364,0;7.402,-3.5703,0;6.7858,-.5034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.7859,-1.5034,0;5.7859,-1.5035,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.17,-3.5705,0;5.67,-4.4365,0;6.7859,-2.5034,0;5.7859,-2.5035,0;

Duplicates CHEMBL110298_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p0.sdf

Formula	C₂₂H₂₆N₂O₂
MW	350.46
InChIKey	ABYLWTIWGBIVQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	3.9129
PSA	40.62
MR	107.753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.10218
PM7_Total_Energy_ev	-4015.7696
PM7_Electronic_Energy_ev	-31369.6677
PM7_Dipole_Debye	3.57383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	403.3
PM7_COSMO_Volue_cubic_ang	455.91
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	3.5287022253129345
OPENEYE_Name	2-[5-[benzyl(ethyl)amino]pentyl]isoindoline-1,3-dione
SMILES	c1ccc(cc1)CN(CC)CCCCCN2C(=O)c3ccccc3C2=O
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cccc2
InChI	1/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3
InChI_3D	1S/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3
AuxInfo	1/0/N:15,21,1,17,4,5,2,3,19,18,8,9,6,7,22,20,16,12,10,11,13,14,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;s12;;s17;s17;s18;s15;s19;s13s14s20;s16s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:9.7592,-5.5084,0;;0,-1.0058,0;8.8946,-6.011,0;9.762,-4.5084,0;.868,.5079,0;.868,-1.5037,0;8.0241,-5.5084,0;8.8915,-4.0058,0;1.736,0,0;1.736,-1.0071,0;8.0181,-4.5033,0;2.6938,.311,0;2.6938,-1.3184,0;4.554,-4.5035,0;7.152,-4.0034,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2859,-1.5034,0;4.2858,-.5035,0;5.42,-4.0035,0;6.2859,-2.5034,0;3.2858,-.5036,0;6.286,-3.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;10.1922,-5.7584,0;-.4337,.2487,0;-.4327,-1.2564,0;8.8954,-6.511,0;10.1954,-4.259,0;.868,1.0079,0;.8677,-2.0037,0;7.5918,-5.7598,0;8.8929,-3.5058,0;4.804,-4.9365,0;4.304,-4.0705,0;4.121,-4.7536,0;6.9021,-4.4364,0;7.402,-3.5703,0;6.7858,-.5034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.7859,-1.5034,0;5.7859,-1.5035,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.17,-3.5705,0;5.67,-4.4365,0;6.7859,-2.5034,0;5.7859,-2.5035,0;
Duplicates	CHEMBL110298_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110298_p0.sdf