CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111587_s0 (12639)

Formula C₁₆H₂₅NO₆

MW 327.38

InChIKey AWDVACRNZJJBAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.0269

PSA 89.98

MR 86.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.16008

PM7_Total_Energy_ev -4261.81618

PM7_Electronic_Energy_ev -34608.08951

PM7_Dipole_Debye 4.11907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 323.71

PM7_COSMO_Volue_cubic_ang 409.87

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.394340149800625

OPENEYE_Name ethyl (2~{R})-1-(4-acetoxy-3,3-dimethyl-2-oxo-butanoyl)piperidine-2-carboxylate

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

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

InChI 1/C16H25NO6/c1-5-22-15(21)12-8-6-7-9-17(12)14(20)13(19)16(3,4)10-23-11(2)18/h12H,5-10H2,1-4H3

InChI_3D 1S/C16H25NO6/c1-5-22-15(21)12-8-6-7-9-17(12)14(20)13(19)16(3,4)10-23-11(2)18/h12H,5-10H2,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:11,10,12,13,14,5,6,7,8,15,4,9,1,2,3,16,17,21,18,19,20,22,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s3s7;s4;;;;s11;;s1s12s13s15;s2s8s9;d1;d2;d3;d4;s3s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-1.7321,7.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,8.0104,0;4.8994,-.0961,0;-1.866,4.5104,0;.134,4.5104,0;3.9149,.0795,0;-.866,5.5104,0;-.866,4.5104,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;-2.5981,6.5104,0;2.9305,.2551,0;-.866,6.5104,0;.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;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;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;4.0027,.5717,0;3.8272,-.4128,0;-1.366,5.5104,0;-.366,5.5104,0;

Duplicates CHEMBL111587_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111587_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111587_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111587_s0.sdf

Formula	C₁₆H₂₅NO₆
MW	327.38
InChIKey	AWDVACRNZJJBAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.0269
PSA	89.98
MR	86.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.16008
PM7_Total_Energy_ev	-4261.81618
PM7_Electronic_Energy_ev	-34608.08951
PM7_Dipole_Debye	4.11907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	323.71
PM7_COSMO_Volue_cubic_ang	409.87
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.394340149800625
OPENEYE_Name	ethyl (2~{R})-1-(4-acetoxy-3,3-dimethyl-2-oxo-butanoyl)piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC)C(C)(C)COC(=O)C
Canonical_SMILES	CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)C(COC(=O)C)(C)C
InChI	1/C16H25NO6/c1-5-22-15(21)12-8-6-7-9-17(12)14(20)13(19)16(3,4)10-23-11(2)18/h12H,5-10H2,1-4H3
InChI_3D	1S/C16H25NO6/c1-5-22-15(21)12-8-6-7-9-17(12)14(20)13(19)16(3,4)10-23-11(2)18/h12H,5-10H2,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:11,10,12,13,14,5,6,7,8,15,4,9,1,2,3,16,17,21,18,19,20,22,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s3s7;s4;;;;s11;;s1s12s13s15;s2s8s9;d1;d2;d3;d4;s3s14;s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-1.7321,7.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,8.0104,0;4.8994,-.0961,0;-1.866,4.5104,0;.134,4.5104,0;3.9149,.0795,0;-.866,5.5104,0;-.866,4.5104,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;-2.5981,6.5104,0;2.9305,.2551,0;-.866,6.5104,0;.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;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;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;4.0027,.5717,0;3.8272,-.4128,0;-1.366,5.5104,0;-.366,5.5104,0;
Duplicates	CHEMBL111587_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111587_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111587_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111587_s0.sdf