CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35928 (11687)

Formula C₂H₆O₂

MW 62.07

InChIKey SRXOCFMDUSFFAK-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 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.1942

PSA 18.46

MR 13.898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.65363

PM7_Total_Energy_ev -914.34947

PM7_Electronic_Energy_ev -2782.56171

PM7_Dipole_Debye 1.49764

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 101.37

PM7_COSMO_Volue_cubic_ang 83.49

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 1.8861826758147513

OPENEYE_Name methylperoxymethane

SMILES COOC

Canonical_SMILES COOC

InChI 1/C2H6O2/c1-3-4-2/h1-2H3

InChI_3D 1S/C2H6O2/c1-3-4-2/h1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCOOHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;/rC:;-.866,2.5,0;0,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;

Duplicates ChEBI35928

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35928.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35928.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35928.sdf

Formula	C₂H₆O₂
MW	62.07
InChIKey	SRXOCFMDUSFFAK-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	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.1942
PSA	18.46
MR	13.898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.65363
PM7_Total_Energy_ev	-914.34947
PM7_Electronic_Energy_ev	-2782.56171
PM7_Dipole_Debye	1.49764
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	101.37
PM7_COSMO_Volue_cubic_ang	83.49
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	1.8861826758147513
OPENEYE_Name	methylperoxymethane
SMILES	COOC
Canonical_SMILES	COOC
InChI	1/C2H6O2/c1-3-4-2/h1-2H3
InChI_3D	1S/C2H6O2/c1-3-4-2/h1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCOOHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;/rC:;-.866,2.5,0;0,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;
Duplicates	ChEBI35928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35928.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35928.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35928.sdf