CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189322_t1 (103571)

Formula C₁₆H₂₃NO₄

MW 293.36

InChIKey DGBYOXKSBYKULH-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 7

Unbranched_Chain 2

Chiral_Centers 1

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 0.69

logP 1.9907

PSA 83.47

MR 84.4425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.21364

PM7_Total_Energy_ev -3644.35457

PM7_Electronic_Energy_ev -26471.00466

PM7_Dipole_Debye 3.35096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 333.05

PM7_COSMO_Volue_cubic_ang 373.54

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 9.213

PM7_Global_Hardness_ev 4.6065

PM7_Global_Softness_ev 0.21708455443395203

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.151625

PM7_Electrophilicity_ev 2.7653594106154347

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

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

Canonical_SMILES C/C=C(/C=C(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/h4-5,12-13,18H,6-9H2,1-3H3,(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/h4-5,12-13,18H,6-9H2,1-3H3,(H,17,20,21)/b10-4+,11-5-/t13-/m1/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:;;s3;;w4s5;;s1;s2;s8s9;s6;;s7;s10;w5s7s12;s13s14;s1s2;d1;d2;d7;s16;s3;s3;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s21;/rC:-.8675,1.5027,0;.8675,1.5027,0;1.678,-7.3991,0;2.0209,-6.4597,0;3.3488,-5.3477,0;3.0059,-6.2871,0;3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;;3.648,-7.0537,0;1.7218,-4.7537,0;2.4077,-2.875,0;1.1236,-1.3417,0;2.7068,-4.581,0;1.7656,-2.1083,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;4.0347,-3.469,0;2.5323,-1.4663,0;2.1477,-7.5706,0;1.2083,-7.2276,0;1.5065,-7.8688,0;1.6999,-6.0764,0;3.8413,-5.2613,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;4.0313,-6.7327,0;3.2646,-7.3747,0;3.969,-7.4371,0;1.6355,-4.2612,0;1.8082,-5.2462,0;1.2293,-4.8401,0;2.791,-2.554,0;2.0243,-3.196,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;0,2.5104,0;3.002,-1.6378,0;

Duplicates ChEBI189322_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t1.sdf

Formula	C₁₆H₂₃NO₄
MW	293.36
InChIKey	DGBYOXKSBYKULH-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	7
Unbranched_Chain	2
Chiral_Centers	1
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	0.69
logP	1.9907
PSA	83.47
MR	84.4425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.21364
PM7_Total_Energy_ev	-3644.35457
PM7_Electronic_Energy_ev	-26471.00466
PM7_Dipole_Debye	3.35096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	333.05
PM7_COSMO_Volue_cubic_ang	373.54
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	9.213
PM7_Global_Hardness_ev	4.6065
PM7_Global_Softness_ev	0.21708455443395203
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.151625
PM7_Electrophilicity_ev	2.7653594106154347
OPENEYE_Name	4-[(2~{R},5~{Z},7~{E})-2-hydroxy-5,7-dimethyl-4-oxo-nona-5,7-dienyl]piperidine-2,6-dione
SMILES	C1(=O)CC(CC(=O)N1)CC(CC(=O)C(=CC(=CC)C)C)O
Canonical_SMILES	C/C=C(/C=C(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/h4-5,12-13,18H,6-9H2,1-3H3,(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/h4-5,12-13,18H,6-9H2,1-3H3,(H,17,20,21)/b10-4+,11-5-/t13-/m1/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:;;s3;;w4s5;;s1;s2;s8s9;s6;;s7;s10;w5s7s12;s13s14;s1s2;d1;d2;d7;s16;s3;s3;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s21;/rC:-.8675,1.5027,0;.8675,1.5027,0;1.678,-7.3991,0;2.0209,-6.4597,0;3.3488,-5.3477,0;3.0059,-6.2871,0;3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;;3.648,-7.0537,0;1.7218,-4.7537,0;2.4077,-2.875,0;1.1236,-1.3417,0;2.7068,-4.581,0;1.7656,-2.1083,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;4.0347,-3.469,0;2.5323,-1.4663,0;2.1477,-7.5706,0;1.2083,-7.2276,0;1.5065,-7.8688,0;1.6999,-6.0764,0;3.8413,-5.2613,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;4.0313,-6.7327,0;3.2646,-7.3747,0;3.969,-7.4371,0;1.6355,-4.2612,0;1.8082,-5.2462,0;1.2293,-4.8401,0;2.791,-2.554,0;2.0243,-3.196,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;0,2.5104,0;3.002,-1.6378,0;
Duplicates	ChEBI189322_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189322_t1.sdf