CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27641 (7737)

Formula C₁₅H₂₃NO₄

MW 281.35

InChIKey YPHMISFOHDHNIV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.3703

PSA 83.47

MR 78.4695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.93733

PM7_Total_Energy_ev -3522.45744

PM7_Electronic_Energy_ev -25831.29517

PM7_Dipole_Debye 3.75745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.152

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 304.65

PM7_COSMO_Volue_cubic_ang 347.65

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 10.152

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 2.5818332672874975

OPENEYE_Name 4-[(2~{R})-2-[(1~{S},3~{S},5~{S})-3,5-dimethyl-2-oxo-cyclohexyl]-2-hydroxy-ethyl]piperidine-2,6-dione

SMILES C1(=O)C(CC(CC1C(CC2CC(=O)NC(=O)C2)O)C)C

Canonical_SMILES C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=O)NC(=O)C1)O

InChI 1/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/f/h16H

InChI_3D 1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1

AuxInfo 1/1/N:13,12,6,7,14,4,5,11,8,10,9,15,2,3,1,16,20,18,19,17/E:(6,7)(13,14)(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s1s6;s1s7;s4s5;s6s7;s8;s11;s10;s9s14;s2s3;d1;d2;d3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s20;/rC:3.7538,-3.9525,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;2.8862,-5.4552,0;2.0187,-3.9526,0;3.7567,-4.9526,0;2.8892,-3.45,0;;2.0127,-4.9577,0;5.4795,-4.6453,0;1.4174,-6.6034,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;4.6198,-3.4525,0;-1.735,2.0001,0;1.735,2.0001,0;2.5323,-1.4663,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.2083,-5.8375,0;2.5663,-5.8394,0;1.5259,-4.0375,0;1.8486,-3.4824,0;3.9282,-5.4222,0;3.2113,-3.0676,0;-.321,-.3833,0;1.5205,-4.8699,0;5.3918,-4.1531,0;5.5673,-5.1376,0;5.9718,-4.5576,0;1.8876,-6.7734,0;.9473,-6.4333,0;1.2474,-7.0735,0;.7402,-1.6627,0;1.5069,-1.0206,0;1.3823,-2.4294,0;0,2.5104,0;3.002,-1.6377,0;

Duplicates ChEBI27641;ChEBI91792_s0;ChEBI95322;ChEBI182607

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27641.sdf

Formula	C₁₅H₂₃NO₄
MW	281.35
InChIKey	YPHMISFOHDHNIV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.3703
PSA	83.47
MR	78.4695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.93733
PM7_Total_Energy_ev	-3522.45744
PM7_Electronic_Energy_ev	-25831.29517
PM7_Dipole_Debye	3.75745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.152
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	304.65
PM7_COSMO_Volue_cubic_ang	347.65
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	10.152
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	2.5818332672874975
OPENEYE_Name	4-[(2~{R})-2-[(1~{S},3~{S},5~{S})-3,5-dimethyl-2-oxo-cyclohexyl]-2-hydroxy-ethyl]piperidine-2,6-dione
SMILES	C1(=O)C(CC(CC1C(CC2CC(=O)NC(=O)C2)O)C)C
Canonical_SMILES	C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=O)NC(=O)C1)O
InChI	1/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/f/h16H
InChI_3D	1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1
AuxInfo	1/1/N:13,12,6,7,14,4,5,11,8,10,9,15,2,3,1,16,20,18,19,17/E:(6,7)(13,14)(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s1s6;s1s7;s4s5;s6s7;s8;s11;s10;s9s14;s2s3;d1;d2;d3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s20;/rC:3.7538,-3.9525,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;2.8862,-5.4552,0;2.0187,-3.9526,0;3.7567,-4.9526,0;2.8892,-3.45,0;;2.0127,-4.9577,0;5.4795,-4.6453,0;1.4174,-6.6034,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;4.6198,-3.4525,0;-1.735,2.0001,0;1.735,2.0001,0;2.5323,-1.4663,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.2083,-5.8375,0;2.5663,-5.8394,0;1.5259,-4.0375,0;1.8486,-3.4824,0;3.9282,-5.4222,0;3.2113,-3.0676,0;-.321,-.3833,0;1.5205,-4.8699,0;5.3918,-4.1531,0;5.5673,-5.1376,0;5.9718,-4.5576,0;1.8876,-6.7734,0;.9473,-6.4333,0;1.2474,-7.0735,0;.7402,-1.6627,0;1.5069,-1.0206,0;1.3823,-2.4294,0;0,2.5104,0;3.002,-1.6377,0;
Duplicates	ChEBI27641;ChEBI91792_s0;ChEBI95322;ChEBI182607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27641.sdf