CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46793 (13696)

Formula C₂H₆O₂

MW 62.07

InChIKey LYCAIKOWRPUZTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -1.029

PSA 40.46

MR 14.0516

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.44633

PM7_Total_Energy_ev -917.07444

PM7_Electronic_Energy_ev -2742.30352

PM7_Dipole_Debye 2.25911

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.577

PM7_LUMO_Energy_ev 2.682

PM7_COSMO_Area_square_ang 98.67

PM7_COSMO_Volue_cubic_ang 80.76

PM7_Electron_Affinity_ev -2.682

PM7_Ionization_Energy_ev 10.577

PM7_Energy_Gap_ev 13.259

PM7_Global_Hardness_ev 6.6295

PM7_Global_Softness_ev 0.1508409382306358

PM7_Chemical_Potential_ev -3.9475

PM7_Electronigativity_ev 3.9475

PM7_Back_Donation_Energy_ev -1.657375

PM7_Electrophilicity_ev 1.175258786484652

OPENEYE_Name ethylene glycol

SMILES C(CO)O

Canonical_SMILES OCCO

InChI 1/C2H6O2/c3-1-2-4/h3-4H,1-2H2

InChI_3D 1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

AuxInfo 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCOOHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2.25,.433,0;

Duplicates ChEBI46793

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46793.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46793.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46793.sdf

Formula	C₂H₆O₂
MW	62.07
InChIKey	LYCAIKOWRPUZTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-1.029
PSA	40.46
MR	14.0516
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.44633
PM7_Total_Energy_ev	-917.07444
PM7_Electronic_Energy_ev	-2742.30352
PM7_Dipole_Debye	2.25911
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.577
PM7_LUMO_Energy_ev	2.682
PM7_COSMO_Area_square_ang	98.67
PM7_COSMO_Volue_cubic_ang	80.76
PM7_Electron_Affinity_ev	-2.682
PM7_Ionization_Energy_ev	10.577
PM7_Energy_Gap_ev	13.259
PM7_Global_Hardness_ev	6.6295
PM7_Global_Softness_ev	0.1508409382306358
PM7_Chemical_Potential_ev	-3.9475
PM7_Electronigativity_ev	3.9475
PM7_Back_Donation_Energy_ev	-1.657375
PM7_Electrophilicity_ev	1.175258786484652
OPENEYE_Name	ethylene glycol
SMILES	C(CO)O
Canonical_SMILES	OCCO
InChI	1/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI_3D	1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
AuxInfo	1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCOOHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2.25,.433,0;
Duplicates	ChEBI46793
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46793.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46793.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46793.sdf