CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183723_s0 (98504)

Formula C₁₃H₂₄O₅

MW 260.33

InChIKey ROYIOVVKJBERGN-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.2734

PSA 94.83

MR 69.3104

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.10679

PM7_Total_Energy_ev -3399.34438

PM7_Electronic_Energy_ev -21796.59522

PM7_Dipole_Debye 2.55668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 321.65

PM7_COSMO_Volue_cubic_ang 339.93

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 11.622

PM7_Global_Hardness_ev 5.811

PM7_Global_Softness_ev 0.17208742040956806

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -1.45275

PM7_Electrophilicity_ev 2.305194975047324

OPENEYE_Name (2~{R},3~{R})-3-hydroxy-2-octyl-pentanedioic acid

SMILES C(=O)(CC(C(C(=O)O)CCCCCCCC)O)O

Canonical_SMILES CCCCCCCC[C@H]([C@@H](CC(=O)O)O)C(=O)O

InChI 1/C13H24O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C13H24O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/t10-,11-/m1/s1

AuxInfo 1/1/N:3,5,6,7,8,9,10,11,4,12,13,1,2,18,14,16,15,17/E:(15,16)(17,18)/F:3,5,6,7,8,9,10,11,4,12,13,1,2,18,16,14,17,15/rA:42cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s7;s8;s9;s10;s2s11;s4s12;d1;d2;s1;s2;s13;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:;-.634,-3.0981,0;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-1.866,-1.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.933,-.616,0;-.067,-1.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;-.201,-4.3481,0;-1.866,-.7321,0;

Duplicates ChEBI183723_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183723_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183723_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183723_s0.sdf

Formula	C₁₃H₂₄O₅
MW	260.33
InChIKey	ROYIOVVKJBERGN-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.2734
PSA	94.83
MR	69.3104
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.10679
PM7_Total_Energy_ev	-3399.34438
PM7_Electronic_Energy_ev	-21796.59522
PM7_Dipole_Debye	2.55668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	321.65
PM7_COSMO_Volue_cubic_ang	339.93
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	11.622
PM7_Global_Hardness_ev	5.811
PM7_Global_Softness_ev	0.17208742040956806
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-1.45275
PM7_Electrophilicity_ev	2.305194975047324
OPENEYE_Name	(2~{R},3~{R})-3-hydroxy-2-octyl-pentanedioic acid
SMILES	C(=O)(CC(C(C(=O)O)CCCCCCCC)O)O
Canonical_SMILES	CCCCCCCC[C@H]([C@@H](CC(=O)O)O)C(=O)O
InChI	1/C13H24O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C13H24O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/t10-,11-/m1/s1
AuxInfo	1/1/N:3,5,6,7,8,9,10,11,4,12,13,1,2,18,14,16,15,17/E:(15,16)(17,18)/F:3,5,6,7,8,9,10,11,4,12,13,1,2,18,16,14,17,15/rA:42cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s7;s8;s9;s10;s2s11;s4s12;d1;d2;s1;s2;s13;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:;-.634,-3.0981,0;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-1.866,-1.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.933,-.616,0;-.067,-1.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;-.201,-4.3481,0;-1.866,-.7321,0;
Duplicates	ChEBI183723_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183723_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183723_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183723_s0.sdf