CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179304 (95313)

Formula C₆H₁₂O₂

MW 116.16

InChIKey FPFTWHJPEMPAGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.738

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.76628

PM7_Total_Energy_ev -1489.67867

PM7_Electronic_Energy_ev -6455.79102

PM7_Dipole_Debye 4.73586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev 0.544

PM7_COSMO_Area_square_ang 171.67

PM7_COSMO_Volue_cubic_ang 161.59

PM7_Electron_Affinity_ev -0.544

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 10.759

PM7_Global_Hardness_ev 5.3795

PM7_Global_Softness_ev 0.18589088205223533

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.344875

PM7_Electrophilicity_ev 2.173255902035505

OPENEYE_Name 6-hydroxyhexanal

SMILES C(=O)CCCCCO

Canonical_SMILES OCCCCCC=O

InChI 1/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2

InChI_3D 1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2

AuxInfo 1/0/N:3,4,2,5,1,6,7,8/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/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;-3,-5.1962,0;-.25,.433,0;-.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 ChEBI179304

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179304.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179304.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179304.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	FPFTWHJPEMPAGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.738
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.76628
PM7_Total_Energy_ev	-1489.67867
PM7_Electronic_Energy_ev	-6455.79102
PM7_Dipole_Debye	4.73586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	0.544
PM7_COSMO_Area_square_ang	171.67
PM7_COSMO_Volue_cubic_ang	161.59
PM7_Electron_Affinity_ev	-0.544
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	10.759
PM7_Global_Hardness_ev	5.3795
PM7_Global_Softness_ev	0.18589088205223533
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.344875
PM7_Electrophilicity_ev	2.173255902035505
OPENEYE_Name	6-hydroxyhexanal
SMILES	C(=O)CCCCCO
Canonical_SMILES	OCCCCCC=O
InChI	1/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2
InChI_3D	1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2
AuxInfo	1/0/N:3,4,2,5,1,6,7,8/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/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;-3,-5.1962,0;-.25,.433,0;-.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	ChEBI179304
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179304.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179304.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179304.sdf