CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10979 (4788)

Formula C₈H₁₃O₅

MW 189.19

InChIKey RILHUWWTCSDPAN-ZBBKPWQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 0.1637

PSA 83.83

MR 44.7886

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.01954

PM7_Total_Energy_ev -2637.61265

PM7_Electronic_Energy_ev -13923.68986

PM7_Dipole_Debye 14.01897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.67

PM7_LUMO_Energy_ev 3.836

PM7_COSMO_Area_square_ang 222.6

PM7_COSMO_Volue_cubic_ang 226.56

PM7_Electron_Affinity_ev -3.836

PM7_Ionization_Energy_ev 4.67

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -0.417

PM7_Electronigativity_ev 0.417

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 0.020443098988948978

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

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)/p-1/fC8H13O5/q-1

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:4,3,6,5,8,7,1,2,12,9,10,11,13/E:(10,11)/F:m/E:m/rA:26cCCCCCCCCO-OOOOHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1;d1;d2;s8;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;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;-.5,.866,0;1,0,0;-2.7321,-2.7321,0;-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;-5.4641,-1.5981,0;

Duplicates ChEBI10979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10979.sdf

Formula	C₈H₁₃O₅
MW	189.19
InChIKey	RILHUWWTCSDPAN-ZBBKPWQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	0.1637
PSA	83.83
MR	44.7886
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.01954
PM7_Total_Energy_ev	-2637.61265
PM7_Electronic_Energy_ev	-13923.68986
PM7_Dipole_Debye	14.01897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.67
PM7_LUMO_Energy_ev	3.836
PM7_COSMO_Area_square_ang	222.6
PM7_COSMO_Volue_cubic_ang	226.56
PM7_Electron_Affinity_ev	-3.836
PM7_Ionization_Energy_ev	4.67
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-0.417
PM7_Electronigativity_ev	0.417
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	0.020443098988948978
OPENEYE_Name	(3~{R})-3-[(3~{R})-3-hydroxybutanoyl]oxybutanoate
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)/p-1/fC8H13O5/q-1
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:4,3,6,5,8,7,1,2,12,9,10,11,13/E:(10,11)/F:m/E:m/rA:26cCCCCCCCCO-OOOOHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1;d1;d2;s8;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;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;-.5,.866,0;1,0,0;-2.7321,-2.7321,0;-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;-5.4641,-1.5981,0;
Duplicates	ChEBI10979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10979.sdf