CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180386 (96241)

Formula C₆H₁₀O₂

MW 114.14

InChIKey UMHJEEQLYBKSAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 0.9446

PSA 34.14

MR 31.356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.30207

PM7_Total_Energy_ev -1462.35491

PM7_Electronic_Energy_ev -6109.9931

PM7_Dipole_Debye 0.00417

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev 0.517

PM7_COSMO_Area_square_ang 163.9

PM7_COSMO_Volue_cubic_ang 154.77

PM7_Electron_Affinity_ev -0.517

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 10.702

PM7_Global_Hardness_ev 5.351

PM7_Global_Softness_ev 0.18688095683049896

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.33775

PM7_Electrophilicity_ev 2.1834756120351337

OPENEYE_Name hexanedial

SMILES C(=O)CCCCC=O

Canonical_SMILES O=CCCCCC=O

InChI 1/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2

InChI_3D 1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2

AuxInfo 1/0/N:5,6,3,4,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.25,.433,0;-2.25,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI180386

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180386.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	UMHJEEQLYBKSAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	0.9446
PSA	34.14
MR	31.356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.30207
PM7_Total_Energy_ev	-1462.35491
PM7_Electronic_Energy_ev	-6109.9931
PM7_Dipole_Debye	0.00417
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	0.517
PM7_COSMO_Area_square_ang	163.9
PM7_COSMO_Volue_cubic_ang	154.77
PM7_Electron_Affinity_ev	-0.517
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	10.702
PM7_Global_Hardness_ev	5.351
PM7_Global_Softness_ev	0.18688095683049896
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.33775
PM7_Electrophilicity_ev	2.1834756120351337
OPENEYE_Name	hexanedial
SMILES	C(=O)CCCCC=O
Canonical_SMILES	O=CCCCCC=O
InChI	1/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2
InChI_3D	1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2
AuxInfo	1/0/N:5,6,3,4,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.25,.433,0;-2.25,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI180386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180386.sdf