CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189322_t0 (103570)

Formula C₁₆H₂₃NO₄

MW 293.36

InChIKey ZRYKVDWGQVQRPG-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 1

logP 1.8466

PSA 83.47

MR 84.4425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.07127

PM7_Total_Energy_ev -3644.03504

PM7_Electronic_Energy_ev -26020.24835

PM7_Dipole_Debye 3.64201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 336.64

PM7_COSMO_Volue_cubic_ang 375.97

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.621120478983382

OPENEYE_Name 4-[(2~{R},5~{S},6~{E})-2-hydroxy-5,7-dimethyl-4-oxo-nona-6,8-dienyl]piperidine-2,6-dione

SMILES C1(=O)CC(CC(=O)N1)CC(CC(=O)C(C=C(C=C)C)C)O

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

InChI 1/C16H23NO4/c1-4-10(2)5-11(3)14(19)9-13(18)6-12-7-15(20)17-16(21)8-12/h4-5,11-13,18H,1,6-9H2,2-3H3,(H,17,20,21)/f/h17H

InChI_3D 1S/C16H23NO4/c1-4-10(2)5-11(3)14(19)9-13(18)6-12-7-15(20)17-16(21)8-12/h4-5,11-13,18H,1,6-9H2,2-3H3,(H,17,20,21)/b10-5+/t11-,13+/m0/s1

AuxInfo 1/1/N:3,11,12,4,5,14,8,9,13,6,15,10,16,7,1,2,17,21,20,18,19/E:(7,8)(15,16)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s4w5;;s1;s2;s8s9;s6;;s7;s10;s5s7s12;s13s14;s1s2;d1;d2;d7;s16;s3;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:-.8675,1.5027,0;.8675,1.5027,0;6.209,-.6699,0;5.866,-1.6092,0;4.5381,-2.7213,0;4.8811,-1.7819,0;2.5682,-3.0667,0;-.8675,.4975,0;.8675,.4975,0;;4.239,-1.0152,0;3.7259,-3.8789,0;1.9261,-2.3,0;.642,-.7667,0;3.5532,-2.894,0;1.2841,-1.5333,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.2253,-4.006,0;.5174,-2.1754,0;6.7015,-.5835,0;5.8879,-.2865,0;6.1871,-1.9925,0;4.8592,-3.1046,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;4.6224,-.6942,0;3.8557,-1.3363,0;3.918,-.6319,0;4.2183,-3.7926,0;3.2334,-3.9653,0;3.8122,-4.3714,0;2.3095,-1.979,0;1.5428,-2.621,0;.2587,-1.0877,0;1.0254,-.4456,0;3.4668,-2.4015,0;1.6674,-1.2123,0;0,2.5104,0;.0477,-2.0039,0;

Duplicates ChEBI189322_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t0.sdf

Formula	C₁₆H₂₃NO₄
MW	293.36
InChIKey	ZRYKVDWGQVQRPG-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	1
logP	1.8466
PSA	83.47
MR	84.4425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.07127
PM7_Total_Energy_ev	-3644.03504
PM7_Electronic_Energy_ev	-26020.24835
PM7_Dipole_Debye	3.64201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	336.64
PM7_COSMO_Volue_cubic_ang	375.97
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.621120478983382
OPENEYE_Name	4-[(2~{R},5~{S},6~{E})-2-hydroxy-5,7-dimethyl-4-oxo-nona-6,8-dienyl]piperidine-2,6-dione
SMILES	C1(=O)CC(CC(=O)N1)CC(CC(=O)C(C=C(C=C)C)C)O
Canonical_SMILES	C=C/C(=C/[C@@H](C(=O)C[C@@H](CC1CC(=O)NC(=O)C1)O)C)/C
InChI	1/C16H23NO4/c1-4-10(2)5-11(3)14(19)9-13(18)6-12-7-15(20)17-16(21)8-12/h4-5,11-13,18H,1,6-9H2,2-3H3,(H,17,20,21)/f/h17H
InChI_3D	1S/C16H23NO4/c1-4-10(2)5-11(3)14(19)9-13(18)6-12-7-15(20)17-16(21)8-12/h4-5,11-13,18H,1,6-9H2,2-3H3,(H,17,20,21)/b10-5+/t11-,13+/m0/s1
AuxInfo	1/1/N:3,11,12,4,5,14,8,9,13,6,15,10,16,7,1,2,17,21,20,18,19/E:(7,8)(15,16)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s4w5;;s1;s2;s8s9;s6;;s7;s10;s5s7s12;s13s14;s1s2;d1;d2;d7;s16;s3;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:-.8675,1.5027,0;.8675,1.5027,0;6.209,-.6699,0;5.866,-1.6092,0;4.5381,-2.7213,0;4.8811,-1.7819,0;2.5682,-3.0667,0;-.8675,.4975,0;.8675,.4975,0;;4.239,-1.0152,0;3.7259,-3.8789,0;1.9261,-2.3,0;.642,-.7667,0;3.5532,-2.894,0;1.2841,-1.5333,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.2253,-4.006,0;.5174,-2.1754,0;6.7015,-.5835,0;5.8879,-.2865,0;6.1871,-1.9925,0;4.8592,-3.1046,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;4.6224,-.6942,0;3.8557,-1.3363,0;3.918,-.6319,0;4.2183,-3.7926,0;3.2334,-3.9653,0;3.8122,-4.3714,0;2.3095,-1.979,0;1.5428,-2.621,0;.2587,-1.0877,0;1.0254,-.4456,0;3.4668,-2.4015,0;1.6674,-1.2123,0;0,2.5104,0;.0477,-2.0039,0;
Duplicates	ChEBI189322_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t0.sdf