CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106891_p0 (7315)

Formula C₂₂H₂₄N₂O₂

MW 348.44

InChIKey CRPBEXXXEBUOEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

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 3.85

logP 3.4607

PSA 40.62

MR 109.554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.51157

PM7_Total_Energy_ev -3988.64677

PM7_Electronic_Energy_ev -31520.42444

PM7_Dipole_Debye 2.37981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 383.48

PM7_COSMO_Volue_cubic_ang 439.08

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 3.512578304991772

OPENEYE_Name 2-[2-(1-benzyl-4-piperidyl)ethyl]isoindoline-1,3-dione

SMILES c1ccc(cc1)CN2CCC(CC2)CCN3C(=O)c4ccccc4C3=O

Canonical_SMILES O=C1N(CCC2CCN(CC2)Cc2ccccc2)C(=O)c2c1cccc2

InChI 1/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2

InChI_3D 1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,15,16,21,17,18,22,20,19,12,10,11,13,14,24,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(19,20)(21,22)(25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s15;s16;s15s16;s12;s19;s21;s13s14s22;s17s18s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;/rC:11.652,-4.3687,0;;0,-1.0058,0;10.7136,-4.7145,0;11.8275,-3.3842,0;.868,.5079,0;.868,-1.5037,0;9.9429,-4.0691,0;11.0568,-2.7389,0;1.736,0,0;1.736,-1.0071,0;10.1106,-3.0781,0;2.6938,.311,0;2.6938,-1.3184,0;7.9742,-.1577,0;6.8603,-1.4879,0;8.7449,-.803,0;7.631,-2.1332,0;7.0358,-.5034,0;9.3439,-2.4361,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;8.5772,-1.7941,0;3.0029,1.262,0;3.0028,-2.2695,0;12.0353,-4.6897,0;-.4337,.2487,0;-.4327,-1.2564,0;10.628,-5.2071,0;12.2974,-3.2134,0;.868,1.0079,0;.8677,-2.0037,0;9.4737,-4.242,0;11.1446,-2.2467,0;7.7229,.2746,0;8.3566,.1645,0;6.6103,-1.9209,0;6.3906,-1.3165,0;8.9936,-.3692,0;9.2156,-.9717,0;7.8797,-2.567,0;7.2477,-2.4543,0;6.948,-.0112,0;9.0229,-2.8194,0;9.6649,-2.0527,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates CHEMBL106891_p0;CHEMBL541625_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p0.sdf

Formula	C₂₂H₂₄N₂O₂
MW	348.44
InChIKey	CRPBEXXXEBUOEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
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	3.85
logP	3.4607
PSA	40.62
MR	109.554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.51157
PM7_Total_Energy_ev	-3988.64677
PM7_Electronic_Energy_ev	-31520.42444
PM7_Dipole_Debye	2.37981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	383.48
PM7_COSMO_Volue_cubic_ang	439.08
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	3.512578304991772
OPENEYE_Name	2-[2-(1-benzyl-4-piperidyl)ethyl]isoindoline-1,3-dione
SMILES	c1ccc(cc1)CN2CCC(CC2)CCN3C(=O)c4ccccc4C3=O
Canonical_SMILES	O=C1N(CCC2CCN(CC2)Cc2ccccc2)C(=O)c2c1cccc2
InChI	1/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
InChI_3D	1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,15,16,21,17,18,22,20,19,12,10,11,13,14,24,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(19,20)(21,22)(25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s15;s16;s15s16;s12;s19;s21;s13s14s22;s17s18s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;/rC:11.652,-4.3687,0;;0,-1.0058,0;10.7136,-4.7145,0;11.8275,-3.3842,0;.868,.5079,0;.868,-1.5037,0;9.9429,-4.0691,0;11.0568,-2.7389,0;1.736,0,0;1.736,-1.0071,0;10.1106,-3.0781,0;2.6938,.311,0;2.6938,-1.3184,0;7.9742,-.1577,0;6.8603,-1.4879,0;8.7449,-.803,0;7.631,-2.1332,0;7.0358,-.5034,0;9.3439,-2.4361,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;8.5772,-1.7941,0;3.0029,1.262,0;3.0028,-2.2695,0;12.0353,-4.6897,0;-.4337,.2487,0;-.4327,-1.2564,0;10.628,-5.2071,0;12.2974,-3.2134,0;.868,1.0079,0;.8677,-2.0037,0;9.4737,-4.242,0;11.1446,-2.2467,0;7.7229,.2746,0;8.3566,.1645,0;6.6103,-1.9209,0;6.3906,-1.3165,0;8.9936,-.3692,0;9.2156,-.9717,0;7.8797,-2.567,0;7.2477,-2.4543,0;6.948,-.0112,0;9.0229,-2.8194,0;9.6649,-2.0527,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	CHEMBL106891_p0;CHEMBL541625_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p0.sdf