CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108940_s0 (9569)

Formula C₁₂H₁₉NO₄

MW 241.29

InChIKey LMKBKBZKCHJCQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

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 0.85

logP 0.8476

PSA 63.68

MR 66.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.06848

PM7_Total_Energy_ev -3098.50377

PM7_Electronic_Energy_ev -20835.5509

PM7_Dipole_Debye 4.35735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 272.76

PM7_COSMO_Volue_cubic_ang 298.72

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 2.4888136766933564

OPENEYE_Name ethyl (2~{R})-1-(2-oxobutanoyl)piperidine-2-carboxylate

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

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

InChI 1/C12H19NO4/c1-3-10(14)11(15)13-8-6-5-7-9(13)12(16)17-4-2/h9H,3-8H2,1-2H3

InChI_3D 1S/C12H19NO4/c1-3-10(14)11(15)13-8-6-5-7-9(13)12(16)17-4-2/h9H,3-8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:9,10,11,12,4,5,6,7,8,1,2,3,13,14,15,16,17/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;s1s9;s10;s2s7s8;d1;d2;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/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;-.866,5.5104,0;4.8994,-.0961,0;-.866,4.5104,0;3.9149,.0795,0;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;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;-1.366,4.5104,0;-.366,4.5104,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL108940_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108940_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108940_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108940_s0.sdf

Formula	C₁₂H₁₉NO₄
MW	241.29
InChIKey	LMKBKBZKCHJCQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
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	0.85
logP	0.8476
PSA	63.68
MR	66.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.06848
PM7_Total_Energy_ev	-3098.50377
PM7_Electronic_Energy_ev	-20835.5509
PM7_Dipole_Debye	4.35735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	272.76
PM7_COSMO_Volue_cubic_ang	298.72
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	2.4888136766933564
OPENEYE_Name	ethyl (2~{R})-1-(2-oxobutanoyl)piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC)CC
Canonical_SMILES	CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)CC
InChI	1/C12H19NO4/c1-3-10(14)11(15)13-8-6-5-7-9(13)12(16)17-4-2/h9H,3-8H2,1-2H3
InChI_3D	1S/C12H19NO4/c1-3-10(14)11(15)13-8-6-5-7-9(13)12(16)17-4-2/h9H,3-8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:9,10,11,12,4,5,6,7,8,1,2,3,13,14,15,16,17/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;s1s9;s10;s2s7s8;d1;d2;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/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;-.866,5.5104,0;4.8994,-.0961,0;-.866,4.5104,0;3.9149,.0795,0;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;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;-1.366,4.5104,0;-.366,4.5104,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL108940_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108940_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108940_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108940_s0.sdf