CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110805_s0 (11696)

Formula C₁₅H₂₄N₂O₄

MW 296.37

InChIKey BJCDEJQYECHHNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 0.8189

PSA 66.92

MR 85.298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.79883

PM7_Total_Energy_ev -3721.02286

PM7_Electronic_Energy_ev -28806.64982

PM7_Dipole_Debye 6.13692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev 0.504

PM7_COSMO_Area_square_ang 317.67

PM7_COSMO_Volue_cubic_ang 370.32

PM7_Electron_Affinity_ev -0.504

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 1.9813198820898557

OPENEYE_Name ethyl (2~{R})-1-[2-oxo-2-(1-piperidyl)acetyl]piperidine-2-carboxylate

SMILES C(=O)(C(=O)N1CCCCC1C(=O)OCC)N2CCCCC2

Canonical_SMILES CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)N1CCCCC1

InChI 1/C15H24N2O4/c1-2-21-15(20)12-8-4-7-11-17(12)14(19)13(18)16-9-5-3-6-10-16/h12H,2-11H2,1H3

InChI_3D 1S/C15H24N2O4/c1-2-21-15(20)12-8-4-7-11-17(12)14(19)13(18)16-9-5-3-6-10-16/h12H,2-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:14,15,4,5,6,7,8,9,10,11,12,13,1,2,3,16,17,18,19,20,21/E:(5,6)(9,10)/rA:45cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s4;s5;s5;s6;s7;s8;s3s9;;s14;s1s10s11;s2s12s13;d1;d2;d3;s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:0,3.0104,0;-.866,3.5104,0;-3.4563,5.3254,0;;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,5.0181,0;-1.7335,5.0181,0;-5.7654,6.6169,0;-4.781,6.4413,0;0,2.0104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,3.0104,0;-4.1006,4.5606,0;-3.7965,6.2657,0;.321,-.3833,0;-.321,-.3833,0;-1.187,6.9041,0;-.545,6.9041,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.1716,6.4935,0;.494,5.937,0;-2.226,5.937,0;-1.9036,6.4935,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4937,5.1059,0;.1743,4.5489,0;-1.9064,4.5489,0;-5.6776,7.1091,0;-6.2577,6.7047,0;-5.8532,6.1247,0;-4.8688,5.9491,0;-4.6932,6.9336,0;

Duplicates CHEMBL110805_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110805_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110805_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110805_s0.sdf

Formula	C₁₅H₂₄N₂O₄
MW	296.37
InChIKey	BJCDEJQYECHHNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	0.8189
PSA	66.92
MR	85.298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.79883
PM7_Total_Energy_ev	-3721.02286
PM7_Electronic_Energy_ev	-28806.64982
PM7_Dipole_Debye	6.13692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	0.504
PM7_COSMO_Area_square_ang	317.67
PM7_COSMO_Volue_cubic_ang	370.32
PM7_Electron_Affinity_ev	-0.504
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	1.9813198820898557
OPENEYE_Name	ethyl (2~{R})-1-[2-oxo-2-(1-piperidyl)acetyl]piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC)N2CCCCC2
Canonical_SMILES	CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)N1CCCCC1
InChI	1/C15H24N2O4/c1-2-21-15(20)12-8-4-7-11-17(12)14(19)13(18)16-9-5-3-6-10-16/h12H,2-11H2,1H3
InChI_3D	1S/C15H24N2O4/c1-2-21-15(20)12-8-4-7-11-17(12)14(19)13(18)16-9-5-3-6-10-16/h12H,2-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:14,15,4,5,6,7,8,9,10,11,12,13,1,2,3,16,17,18,19,20,21/E:(5,6)(9,10)/rA:45cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s4;s5;s5;s6;s7;s8;s3s9;;s14;s1s10s11;s2s12s13;d1;d2;d3;s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:0,3.0104,0;-.866,3.5104,0;-3.4563,5.3254,0;;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,5.0181,0;-1.7335,5.0181,0;-5.7654,6.6169,0;-4.781,6.4413,0;0,2.0104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,3.0104,0;-4.1006,4.5606,0;-3.7965,6.2657,0;.321,-.3833,0;-.321,-.3833,0;-1.187,6.9041,0;-.545,6.9041,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.1716,6.4935,0;.494,5.937,0;-2.226,5.937,0;-1.9036,6.4935,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4937,5.1059,0;.1743,4.5489,0;-1.9064,4.5489,0;-5.6776,7.1091,0;-6.2577,6.7047,0;-5.8532,6.1247,0;-4.8688,5.9491,0;-4.6932,6.9336,0;
Duplicates	CHEMBL110805_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110805_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110805_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110805_s0.sdf