CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192587 (106144)

Formula C₁₆H₂₆O₅

MW 298.38

InChIKey FGACPXKRXBKDQL-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.3469

PSA 91.67

MR 80.2456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.51189

PM7_Total_Energy_ev -3794.6109

PM7_Electronic_Energy_ev -26592.17064

PM7_Dipole_Debye 4.23838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev 0.501

PM7_COSMO_Area_square_ang 354.61

PM7_COSMO_Volue_cubic_ang 384.06

PM7_Electron_Affinity_ev -0.501

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 10.698

PM7_Global_Hardness_ev 5.349

PM7_Global_Softness_ev 0.1869508319312021

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.33725

PM7_Electrophilicity_ev 2.1969624228827818

OPENEYE_Name 3-[(1~{R},2~{R},3~{R})-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid

SMILES C1(=O)CC(C(C1CCC(=O)O)CCC(=O)CCCCC)O

Canonical_SMILES CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O

InChI 1/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1

AuxInfo 1/1/N:8,14,16,15,10,9,13,12,11,4,2,6,5,7,1,3,18,21,17,19,20/E:(20,21)/F:8,14,16,15,10,9,13,12,11,4,2,6,5,7,1,3,18,21,17,20,19/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4s6;;s2;s2;s3;s5s11;s6s9;s8;s10;s14s15;d1;d2;d3;s3;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;-3.016,4.324,0;3.735,-.579,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.9044,3.2738,0;-2.3452,3.5823,0;-3.9937,4.1139,0;2.8221,-.1708,0;1.9092,.2375,0;-1.6745,2.8406,0;-6.9267,3.4839,0;-4.9713,3.9039,0;-5.949,3.6939,0;.5869,-.8097,0;-2.709,5.2757,0;3.8379,-1.5737,0;4.545,.0074,0;-2.9071,.2411,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-8.0094,3.7627,0;-7.7994,2.785,0;-8.3933,3.1688,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-4.0987,4.6028,0;-3.8886,3.6251,0;2.618,-.6272,0;3.0262,.2857,0;2.1134,.6939,0;1.7051,-.219,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-6.8217,2.995,0;-7.0318,3.9727,0;-5.0764,4.3928,0;-4.8663,3.4151,0;-5.844,3.205,0;-6.0541,4.1827,0;5.0014,-.1967,0;-3.3114,.5353,0;

Duplicates ChEBI192587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192587.sdf

Formula	C₁₆H₂₆O₅
MW	298.38
InChIKey	FGACPXKRXBKDQL-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.3469
PSA	91.67
MR	80.2456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.51189
PM7_Total_Energy_ev	-3794.6109
PM7_Electronic_Energy_ev	-26592.17064
PM7_Dipole_Debye	4.23838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	0.501
PM7_COSMO_Area_square_ang	354.61
PM7_COSMO_Volue_cubic_ang	384.06
PM7_Electron_Affinity_ev	-0.501
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	10.698
PM7_Global_Hardness_ev	5.349
PM7_Global_Softness_ev	0.1869508319312021
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.33725
PM7_Electrophilicity_ev	2.1969624228827818
OPENEYE_Name	3-[(1~{R},2~{R},3~{R})-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
SMILES	C1(=O)CC(C(C1CCC(=O)O)CCC(=O)CCCCC)O
Canonical_SMILES	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O
InChI	1/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1
AuxInfo	1/1/N:8,14,16,15,10,9,13,12,11,4,2,6,5,7,1,3,18,21,17,19,20/E:(20,21)/F:8,14,16,15,10,9,13,12,11,4,2,6,5,7,1,3,18,21,17,20,19/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4s6;;s2;s2;s3;s5s11;s6s9;s8;s10;s14s15;d1;d2;d3;s3;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;-3.016,4.324,0;3.735,-.579,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.9044,3.2738,0;-2.3452,3.5823,0;-3.9937,4.1139,0;2.8221,-.1708,0;1.9092,.2375,0;-1.6745,2.8406,0;-6.9267,3.4839,0;-4.9713,3.9039,0;-5.949,3.6939,0;.5869,-.8097,0;-2.709,5.2757,0;3.8379,-1.5737,0;4.545,.0074,0;-2.9071,.2411,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-8.0094,3.7627,0;-7.7994,2.785,0;-8.3933,3.1688,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-4.0987,4.6028,0;-3.8886,3.6251,0;2.618,-.6272,0;3.0262,.2857,0;2.1134,.6939,0;1.7051,-.219,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-6.8217,2.995,0;-7.0318,3.9727,0;-5.0764,4.3928,0;-4.8663,3.4151,0;-5.844,3.205,0;-6.0541,4.1827,0;5.0014,-.1967,0;-3.3114,.5353,0;
Duplicates	ChEBI192587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192587.sdf