CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109298_s0 (9984)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey RHGXEDJYOFOSFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

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 2.05

logP 1.7514

PSA 63.68

MR 81.2745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.2119

PM7_Total_Energy_ev -3589.12564

PM7_Electronic_Energy_ev -26913.73375

PM7_Dipole_Debye 4.95838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 292.46

PM7_COSMO_Volue_cubic_ang 356.51

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 3.110431712288876

OPENEYE_Name ethyl (2~{R})-1-(2-oxo-2-phenyl-acetyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)C(=O)C(=O)N2CCCCC2C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)c1ccccc1

InChI 1/C16H19NO4/c1-2-21-16(20)13-10-6-7-11-17(13)15(19)14(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3

InChI_3D 1S/C16H19NO4/c1-2-21-16(20)13-10-6-7-11-17(13)15(19)14(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:15,16,1,2,3,10,11,4,5,12,13,6,14,7,8,9,17,18,19,20,21/E:(4,5)(8,9)/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;;s10;s10;s11;s9s12;;s15;s8s13s14;d7;d8;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:-.866,6.5208,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,4.5104,0;-.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;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;-.866,7.0208,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;.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;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL109298_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109298_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109298_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109298_s0.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	RHGXEDJYOFOSFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
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	2.05
logP	1.7514
PSA	63.68
MR	81.2745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.2119
PM7_Total_Energy_ev	-3589.12564
PM7_Electronic_Energy_ev	-26913.73375
PM7_Dipole_Debye	4.95838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	292.46
PM7_COSMO_Volue_cubic_ang	356.51
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	3.110431712288876
OPENEYE_Name	ethyl (2~{R})-1-(2-oxo-2-phenyl-acetyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C(=O)C(=O)N2CCCCC2C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)c1ccccc1
InChI	1/C16H19NO4/c1-2-21-16(20)13-10-6-7-11-17(13)15(19)14(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
InChI_3D	1S/C16H19NO4/c1-2-21-16(20)13-10-6-7-11-17(13)15(19)14(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:15,16,1,2,3,10,11,4,5,12,13,6,14,7,8,9,17,18,19,20,21/E:(4,5)(8,9)/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;;s10;s10;s11;s9s12;;s15;s8s13s14;d7;d8;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:-.866,6.5208,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,4.5104,0;-.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;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;-.866,7.0208,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;.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;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL109298_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109298_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109298_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109298_s0.sdf