CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32383 (10275)

Formula C₆H₁₁O₃

MW 131.15

InChIKey IWHLYPDWHHPVAA-JBVJQUMKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.6237

PSA 57.53

MR 33.8896

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.16414

PM7_Total_Energy_ev -1773.64812

PM7_Electronic_Energy_ev -7627.56488

PM7_Dipole_Debye 16.34527

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.365

PM7_LUMO_Energy_ev 4.974

PM7_COSMO_Area_square_ang 179.2

PM7_COSMO_Volue_cubic_ang 169.6

PM7_Electron_Affinity_ev -4.974

PM7_Ionization_Energy_ev 4.365

PM7_Energy_Gap_ev 9.339

PM7_Global_Hardness_ev 4.6695

PM7_Global_Softness_ev 0.2141556911874933

PM7_Chemical_Potential_ev 0.3045

PM7_Electronigativity_ev -0.3045

PM7_Back_Donation_Energy_ev -1.167375

PM7_Electrophilicity_ev 0.009928284612913589

OPENEYE_Name 6-hydroxyhexanoate

SMILES C(=O)(CCCCCO)[O-]

Canonical_SMILES OCCCCCC(=O)O

InChI 1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1/fC6H11O3/q-1

InChI_3D 1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)

AuxInfo 1/1/N:4,3,5,2,6,1,9,7,8/E:(8,9)/F:m/E:m/rA:20nCCCCCCO-OOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-3,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-5.6292,0;

Duplicates ChEBI32383;ChEBI195201

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32383.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32383.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32383.sdf

Formula	C₆H₁₁O₃
MW	131.15
InChIKey	IWHLYPDWHHPVAA-JBVJQUMKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.6237
PSA	57.53
MR	33.8896
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.16414
PM7_Total_Energy_ev	-1773.64812
PM7_Electronic_Energy_ev	-7627.56488
PM7_Dipole_Debye	16.34527
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.365
PM7_LUMO_Energy_ev	4.974
PM7_COSMO_Area_square_ang	179.2
PM7_COSMO_Volue_cubic_ang	169.6
PM7_Electron_Affinity_ev	-4.974
PM7_Ionization_Energy_ev	4.365
PM7_Energy_Gap_ev	9.339
PM7_Global_Hardness_ev	4.6695
PM7_Global_Softness_ev	0.2141556911874933
PM7_Chemical_Potential_ev	0.3045
PM7_Electronigativity_ev	-0.3045
PM7_Back_Donation_Energy_ev	-1.167375
PM7_Electrophilicity_ev	0.009928284612913589
OPENEYE_Name	6-hydroxyhexanoate
SMILES	C(=O)(CCCCCO)[O-]
Canonical_SMILES	OCCCCCC(=O)O
InChI	1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1/fC6H11O3/q-1
InChI_3D	1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
AuxInfo	1/1/N:4,3,5,2,6,1,9,7,8/E:(8,9)/F:m/E:m/rA:20nCCCCCCO-OOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-3,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-5.6292,0;
Duplicates	ChEBI32383;ChEBI195201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32383.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32383.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32383.sdf