CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17663 (6533)

Formula C₈H₁₄O₅

MW 190.2

InChIKey RILHUWWTCSDPAN-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.1637

PSA 83.83

MR 44.7886

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.72858

PM7_Total_Energy_ev -2649.55082

PM7_Electronic_Energy_ev -14183.22857

PM7_Dipole_Debye 4.66008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.604

PM7_LUMO_Energy_ev 0.634

PM7_COSMO_Area_square_ang 225.61

PM7_COSMO_Volue_cubic_ang 231.56

PM7_Electron_Affinity_ev -0.634

PM7_Ionization_Energy_ev 10.604

PM7_Energy_Gap_ev 11.238

PM7_Global_Hardness_ev 5.619

PM7_Global_Softness_ev 0.1779676098949991

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.40475

PM7_Electrophilicity_ev 2.211267574301477

OPENEYE_Name (3~{R})-3-[(3~{R})-3-hydroxybutanoyl]oxybutanoic acid

SMILES C(=O)(CC(C)OC(=O)CC(C)O)O

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

InChI 1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1

AuxInfo 1/1/N:4,3,6,5,8,7,1,2,12,9,11,10,13/E:(10,11)/F:4,3,6,5,8,7,1,2,12,11,9,10,13/rA:27cCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;d1;d2;s1;s8;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;-2.7321,-1.7321,0;-1.5,-2.5981,0;-5.3301,-.2321,0;-.5,-.866,0;-3.5981,-1.2321,0;-1,-1.7321,0;-4.4641,-.7321,0;1,0,0;-2.7321,-2.7321,0;-.5,.866,0;-4.9641,-1.5981,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-5.0801,.201,0;-5.5801,-.6651,0;-5.7631,.0179,0;-.067,-1.116,0;-.933,-.616,0;-3.3481,-.799,0;-3.8481,-1.6651,0;-.567,-1.9821,0;-4.2141,-.299,0;-.25,1.299,0;-5.4641,-1.5981,0;

Duplicates ChEBI17663;ChEBI140392

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17663.sdf

Formula	C₈H₁₄O₅
MW	190.2
InChIKey	RILHUWWTCSDPAN-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.1637
PSA	83.83
MR	44.7886
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.72858
PM7_Total_Energy_ev	-2649.55082
PM7_Electronic_Energy_ev	-14183.22857
PM7_Dipole_Debye	4.66008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.604
PM7_LUMO_Energy_ev	0.634
PM7_COSMO_Area_square_ang	225.61
PM7_COSMO_Volue_cubic_ang	231.56
PM7_Electron_Affinity_ev	-0.634
PM7_Ionization_Energy_ev	10.604
PM7_Energy_Gap_ev	11.238
PM7_Global_Hardness_ev	5.619
PM7_Global_Softness_ev	0.1779676098949991
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.40475
PM7_Electrophilicity_ev	2.211267574301477
OPENEYE_Name	(3~{R})-3-[(3~{R})-3-hydroxybutanoyl]oxybutanoic acid
SMILES	C(=O)(CC(C)OC(=O)CC(C)O)O
Canonical_SMILES	C[C@H](CC(=O)O[C@@H](CC(=O)O)C)O
InChI	1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1
AuxInfo	1/1/N:4,3,6,5,8,7,1,2,12,9,11,10,13/E:(10,11)/F:4,3,6,5,8,7,1,2,12,11,9,10,13/rA:27cCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;d1;d2;s1;s8;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;-2.7321,-1.7321,0;-1.5,-2.5981,0;-5.3301,-.2321,0;-.5,-.866,0;-3.5981,-1.2321,0;-1,-1.7321,0;-4.4641,-.7321,0;1,0,0;-2.7321,-2.7321,0;-.5,.866,0;-4.9641,-1.5981,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-5.0801,.201,0;-5.5801,-.6651,0;-5.7631,.0179,0;-.067,-1.116,0;-.933,-.616,0;-3.3481,-.799,0;-3.8481,-1.6651,0;-.567,-1.9821,0;-4.2141,-.299,0;-.25,1.299,0;-5.4641,-1.5981,0;
Duplicates	ChEBI17663;ChEBI140392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17663.sdf