CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16230 (5480)

Formula C₅H₉O₃

MW 117.12

InChIKey PHOJOSOUIAQEDH-FKUUTLOKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 5

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 0.06

logP 0.2336

PSA 57.53

MR 29.0826

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.05409

PM7_Total_Energy_ev -1623.72545

PM7_Electronic_Energy_ev -6485.58272

PM7_Dipole_Debye 12.96433

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.39

PM7_LUMO_Energy_ev 5.351

PM7_COSMO_Area_square_ang 158.96

PM7_COSMO_Volue_cubic_ang 147.43

PM7_Electron_Affinity_ev -5.351

PM7_Ionization_Energy_ev 4.39

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev 0.4805

PM7_Electronigativity_ev -0.4805

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 0.023701904321938198

OPENEYE_Name 5-hydroxypentanoate

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

Canonical_SMILES OCCCCC(=O)O

InChI 1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1/fC5H9O3/q-1

InChI_3D 1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)

AuxInfo 1/1/N:3,4,2,5,1,8,6,7/E:(7,8)/F:m/E:m/rA:17nCCCCCO-OOHHHHHHHHH/rB:s1;s2;s3;s4;s1;d1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2.5,-4.3301,0;-.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;-2.25,-4.7631,0;

Duplicates ChEBI16230

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16230.sdf

Formula	C₅H₉O₃
MW	117.12
InChIKey	PHOJOSOUIAQEDH-FKUUTLOKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	5
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	0.06
logP	0.2336
PSA	57.53
MR	29.0826
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.05409
PM7_Total_Energy_ev	-1623.72545
PM7_Electronic_Energy_ev	-6485.58272
PM7_Dipole_Debye	12.96433
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.39
PM7_LUMO_Energy_ev	5.351
PM7_COSMO_Area_square_ang	158.96
PM7_COSMO_Volue_cubic_ang	147.43
PM7_Electron_Affinity_ev	-5.351
PM7_Ionization_Energy_ev	4.39
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	0.4805
PM7_Electronigativity_ev	-0.4805
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	0.023701904321938198
OPENEYE_Name	5-hydroxypentanoate
SMILES	C(=O)(CCCCO)[O-]
Canonical_SMILES	OCCCCC(=O)O
InChI	1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1/fC5H9O3/q-1
InChI_3D	1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
AuxInfo	1/1/N:3,4,2,5,1,8,6,7/E:(7,8)/F:m/E:m/rA:17nCCCCCO-OOHHHHHHHHH/rB:s1;s2;s3;s4;s1;d1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2.5,-4.3301,0;-.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;-2.25,-4.7631,0;
Duplicates	ChEBI16230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16230.sdf