CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181736 (97166)

Formula C₁₅H₁₇NO₄

MW 275.3

InChIKey YTLMIHBTPWTPEV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.9634

PSA 83.47

MR 77.6292

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.85087

PM7_Total_Energy_ev -3440.85584

PM7_Electronic_Energy_ev -23361.74598

PM7_Dipole_Debye 3.12982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 297.08

PM7_COSMO_Volue_cubic_ang 323.83

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.1009255455321223

OPENEYE_Name 4-[2-(2-hydroxy-3,5-dimethyl-phenyl)-2-oxo-ethyl]piperidine-2,6-dione

SMILES c1c(c(c(cc1C)C)O)C(=O)CC2CC(=O)NC(=O)C2

Canonical_SMILES O=C1CC(CC(=O)N1)CC(=O)c1cc(C)cc(c1O)C

InChI 1/C15H17NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h3-4,10,20H,5-7H2,1-2H3,(H,16,18,19)/f/h16H

InChI_3D 1S/C15H17NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h3-4,10,20H,5-7H2,1-2H3,(H,16,18,19)

AuxInfo 1/1/N:13,14,2,1,15,10,11,4,5,12,3,9,7,8,6,16,19,17,18,20/E:(6,7)(13,14)(18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;s3;s7;s8;s10s11;s4;s5;s9s12;s7s8;d7;d8;d9;s6;s1;s2;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;/rC:-.0494,-2.6434,0;.2451,-4.3532,0;.9412,-2.4727,0;-.3924,-3.5827,0;1.2357,-4.1825,0;1.5888,-3.2414,0;-.8675,1.5027,0;.8675,1.5027,0;1.2841,-1.5333,0;-.8675,.4975,0;.8675,.4975,0;;-1.3779,-3.7525,0;1.8733,-4.9529,0;.642,-.7667,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.2691,-1.3606,0;2.5743,-3.0716,0;-.3699,-2.2596,0;.0716,-4.8221,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.293,-4.2453,0;-1.4628,-3.2598,0;-1.8706,-3.8374,0;2.2585,-4.6342,0;1.488,-5.2717,0;2.192,-5.3382,0;.2587,-1.0877,0;1.0254,-.4456,0;0,2.5104,0;2.7471,-2.6024,0;

Duplicates ChEBI181736

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181736.sdf

Formula	C₁₅H₁₇NO₄
MW	275.3
InChIKey	YTLMIHBTPWTPEV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.9634
PSA	83.47
MR	77.6292
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.85087
PM7_Total_Energy_ev	-3440.85584
PM7_Electronic_Energy_ev	-23361.74598
PM7_Dipole_Debye	3.12982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	297.08
PM7_COSMO_Volue_cubic_ang	323.83
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.1009255455321223
OPENEYE_Name	4-[2-(2-hydroxy-3,5-dimethyl-phenyl)-2-oxo-ethyl]piperidine-2,6-dione
SMILES	c1c(c(c(cc1C)C)O)C(=O)CC2CC(=O)NC(=O)C2
Canonical_SMILES	O=C1CC(CC(=O)N1)CC(=O)c1cc(C)cc(c1O)C
InChI	1/C15H17NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h3-4,10,20H,5-7H2,1-2H3,(H,16,18,19)/f/h16H
InChI_3D	1S/C15H17NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h3-4,10,20H,5-7H2,1-2H3,(H,16,18,19)
AuxInfo	1/1/N:13,14,2,1,15,10,11,4,5,12,3,9,7,8,6,16,19,17,18,20/E:(6,7)(13,14)(18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;s3;s7;s8;s10s11;s4;s5;s9s12;s7s8;d7;d8;d9;s6;s1;s2;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;/rC:-.0494,-2.6434,0;.2451,-4.3532,0;.9412,-2.4727,0;-.3924,-3.5827,0;1.2357,-4.1825,0;1.5888,-3.2414,0;-.8675,1.5027,0;.8675,1.5027,0;1.2841,-1.5333,0;-.8675,.4975,0;.8675,.4975,0;;-1.3779,-3.7525,0;1.8733,-4.9529,0;.642,-.7667,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.2691,-1.3606,0;2.5743,-3.0716,0;-.3699,-2.2596,0;.0716,-4.8221,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.293,-4.2453,0;-1.4628,-3.2598,0;-1.8706,-3.8374,0;2.2585,-4.6342,0;1.488,-5.2717,0;2.192,-5.3382,0;.2587,-1.0877,0;1.0254,-.4456,0;0,2.5104,0;2.7471,-2.6024,0;
Duplicates	ChEBI181736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181736.sdf