CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110716 (11594)

Formula C₁₆H₂₄N₂O₅

MW 324.38

InChIKey POIJXCRUOGNAHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.0542

PSA 81.75

MR 88.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.88562

PM7_Total_Energy_ev -4137.51639

PM7_Electronic_Energy_ev -31453.00984

PM7_Dipole_Debye 4.58077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 348.09

PM7_COSMO_Volue_cubic_ang 391.28

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.8177094017094015

OPENEYE_Name ethyl 1-(4-isopropyl-3-methyl-5-oxo-isoxazole-2-carbonyl)piperidine-4-carboxylate

SMILES c1(c(n(oc1=O)C(=O)N2CCC(CC2)C(=O)OCC)C)C(C)C

Canonical_SMILES CCOC(=O)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C16H24N2O5/c1-5-22-14(19)12-6-8-17(9-7-12)16(21)18-11(4)13(10(2)3)15(20)23-18/h10,12H,5-9H2,1-4H3

InChI_3D 1S/C16H24N2O5/c1-5-22-14(19)12-6-8-17(9-7-12)16(21)18-11(4)13(10(2)3)15(20)23-18/h10,12H,5-9H2,1-4H3

AuxInfo 1/0/N:12,13,14,11,15,6,7,8,9,16,2,10,1,4,3,5,18,17,20,19,21,23,22/E:(2,3)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;s4s6s7;s2;;;;s12;s1s13s14;s2s5;s5s8s9;d3;d4;d5;s3s17;s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;2.0647,-3.8144,0;-3.9208,5.5979,0;-3.4139,6.9181,0;1.4227,-3.0477,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;2.1086,-1.169,0;.866,3.5104,0;-2.4337,3.4777,0;.7807,-2.281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;1.0394,-3.3687,0;1.806,-2.7267,0;-2.5504,6.2079,0;

Duplicates CHEMBL110716

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110716.sdf

Formula	C₁₆H₂₄N₂O₅
MW	324.38
InChIKey	POIJXCRUOGNAHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.0542
PSA	81.75
MR	88.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.88562
PM7_Total_Energy_ev	-4137.51639
PM7_Electronic_Energy_ev	-31453.00984
PM7_Dipole_Debye	4.58077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	348.09
PM7_COSMO_Volue_cubic_ang	391.28
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.8177094017094015
OPENEYE_Name	ethyl 1-(4-isopropyl-3-methyl-5-oxo-isoxazole-2-carbonyl)piperidine-4-carboxylate
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)C(=O)OCC)C)C(C)C
Canonical_SMILES	CCOC(=O)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C16H24N2O5/c1-5-22-14(19)12-6-8-17(9-7-12)16(21)18-11(4)13(10(2)3)15(20)23-18/h10,12H,5-9H2,1-4H3
InChI_3D	1S/C16H24N2O5/c1-5-22-14(19)12-6-8-17(9-7-12)16(21)18-11(4)13(10(2)3)15(20)23-18/h10,12H,5-9H2,1-4H3
AuxInfo	1/0/N:12,13,14,11,15,6,7,8,9,16,2,10,1,4,3,5,18,17,20,19,21,23,22/E:(2,3)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;s4s6s7;s2;;;;s12;s1s13s14;s2s5;s5s8s9;d3;d4;d5;s3s17;s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;2.0647,-3.8144,0;-3.9208,5.5979,0;-3.4139,6.9181,0;1.4227,-3.0477,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;2.1086,-1.169,0;.866,3.5104,0;-2.4337,3.4777,0;.7807,-2.281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;1.0394,-3.3687,0;1.806,-2.7267,0;-2.5504,6.2079,0;
Duplicates	CHEMBL110716
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110716.sdf