CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17869 (6688)

Formula C₆H₁₂O₃

MW 132.16

InChIKey IWHLYPDWHHPVAA-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.6237

PSA 57.53

MR 33.8896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.57001

PM7_Total_Energy_ev -1785.7772

PM7_Electronic_Energy_ev -7857.06416

PM7_Dipole_Debye 3.50135

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.673

PM7_LUMO_Energy_ev 0.732

PM7_COSMO_Area_square_ang 181.54

PM7_COSMO_Volue_cubic_ang 171.93

PM7_Electron_Affinity_ev -0.732

PM7_Ionization_Energy_ev 10.673

PM7_Energy_Gap_ev 11.405

PM7_Global_Hardness_ev 5.7025

PM7_Global_Softness_ev 0.17536168347216133

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.425625

PM7_Electrophilicity_ev 2.166231499342394

OPENEYE_Name 6-hydroxyhexanoic acid

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)/f/h8H

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:4,3,5,2,6,1,9,8,7/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-2.75,-5.6292,0;

Duplicates ChEBI17869

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17869.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	IWHLYPDWHHPVAA-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.6237
PSA	57.53
MR	33.8896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.57001
PM7_Total_Energy_ev	-1785.7772
PM7_Electronic_Energy_ev	-7857.06416
PM7_Dipole_Debye	3.50135
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.673
PM7_LUMO_Energy_ev	0.732
PM7_COSMO_Area_square_ang	181.54
PM7_COSMO_Volue_cubic_ang	171.93
PM7_Electron_Affinity_ev	-0.732
PM7_Ionization_Energy_ev	10.673
PM7_Energy_Gap_ev	11.405
PM7_Global_Hardness_ev	5.7025
PM7_Global_Softness_ev	0.17536168347216133
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.425625
PM7_Electrophilicity_ev	2.166231499342394
OPENEYE_Name	6-hydroxyhexanoic acid
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)/f/h8H
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:4,3,5,2,6,1,9,8,7/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-2.75,-5.6292,0;
Duplicates	ChEBI17869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17869.sdf