CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108132_s0 (8695)

Formula C₁₄H₂₃NO₄

MW 269.34

InChIKey PNLRSKNHVOGSPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.4837

PSA 63.68

MR 75.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.14484

PM7_Total_Energy_ev -3398.46313

PM7_Electronic_Energy_ev -25173.30711

PM7_Dipole_Debye 4.71313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 295.4

PM7_COSMO_Volue_cubic_ang 346.25

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 9.361

PM7_Global_Hardness_ev 4.6805

PM7_Global_Softness_ev 0.21365238756543103

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.170125

PM7_Electrophilicity_ev 2.3502606826193784

OPENEYE_Name ethyl (2~{S})-1-(3,3-dimethyl-2-oxo-butanoyl)piperidine-2-carboxylate

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

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

InChI 1/C14H23NO4/c1-5-19-13(18)10-8-6-7-9-15(10)12(17)11(16)14(2,3)4/h10H,5-9H2,1-4H3

InChI_3D 1S/C14H23NO4/c1-5-19-13(18)10-8-6-7-9-15(10)12(17)11(16)14(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1

AuxInfo 1/0/N:9,10,11,12,13,4,5,6,7,8,1,2,3,14,15,16,17,18,19/E:(2,3,4)/rA:42cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;;;s9;s1s10s11s12;s2s7s8;d1;d2;d3;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8994,-.0961,0;-1.866,4.5104,0;.134,4.5104,0;-.866,5.5104,0;3.9149,.0795,0;-.866,4.5104,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-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;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;.634,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL108132_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108132_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108132_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108132_s0.sdf

Formula	C₁₄H₂₃NO₄
MW	269.34
InChIKey	PNLRSKNHVOGSPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.4837
PSA	63.68
MR	75.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.14484
PM7_Total_Energy_ev	-3398.46313
PM7_Electronic_Energy_ev	-25173.30711
PM7_Dipole_Debye	4.71313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	295.4
PM7_COSMO_Volue_cubic_ang	346.25
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	9.361
PM7_Global_Hardness_ev	4.6805
PM7_Global_Softness_ev	0.21365238756543103
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.170125
PM7_Electrophilicity_ev	2.3502606826193784
OPENEYE_Name	ethyl (2~{S})-1-(3,3-dimethyl-2-oxo-butanoyl)piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC)C(C)(C)C
Canonical_SMILES	CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)C
InChI	1/C14H23NO4/c1-5-19-13(18)10-8-6-7-9-15(10)12(17)11(16)14(2,3)4/h10H,5-9H2,1-4H3
InChI_3D	1S/C14H23NO4/c1-5-19-13(18)10-8-6-7-9-15(10)12(17)11(16)14(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
AuxInfo	1/0/N:9,10,11,12,13,4,5,6,7,8,1,2,3,14,15,16,17,18,19/E:(2,3,4)/rA:42cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;;;s9;s1s10s11s12;s2s7s8;d1;d2;d3;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8994,-.0961,0;-1.866,4.5104,0;.134,4.5104,0;-.866,5.5104,0;3.9149,.0795,0;-.866,4.5104,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-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;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;.634,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL108132_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108132_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108132_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108132_s0.sdf