CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192418_m3_t0 (106037)

Formula C₂H₂O₂

MW 58.04

InChIKey LONYOMRPNGXPGP-WZDDEJLQNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 8

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

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 1.06

logP 0.5736

PSA 40.46

MR 14.3976

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.83412

PM7_Total_Energy_ev -858.98232

PM7_Electronic_Energy_ev -2131.03881

PM7_Dipole_Debye 1.93216

PM7_Point_Group C2v

PM7_HOMO_Energy_ev 2.69

PM7_LUMO_Energy_ev 14.254

PM7_COSMO_Area_square_ang 88.27

PM7_COSMO_Volue_cubic_ang 70.29

PM7_Electron_Affinity_ev -14.254

PM7_Ionization_Energy_ev -2.69

PM7_Energy_Gap_ev 11.564

PM7_Global_Hardness_ev 5.782

PM7_Global_Softness_ev 0.17295053614666206

PM7_Chemical_Potential_ev 8.472

PM7_Electronigativity_ev -8.472

PM7_Back_Donation_Energy_ev -1.4455

PM7_Electrophilicity_ev 6.206743687305431

OPENEYE_Name ethene-1,1-diolate

SMILES C=C([O-])[O-]

Canonical_SMILES OC(=C)O

InChI 1/C2H4O2/c1-2(3)4/h3-4H,1H2/p-2/fC2H2O2/h3-4h/q-2

InChI_3D 1S/C2H4O2/c1-2(3)4/h3-4H,1H2

AuxInfo 1/1/N:1,2,3,4/E:(3,4)/F:m/E:m/rA:6nCCO-O-HH/rB:d1;s2;s2;s1;s1;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;

Duplicates ChEBI192418_m3_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192418_m3_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192418_m3_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192418_m3_t0.sdf

Formula	C₂H₂O₂
MW	58.04
InChIKey	LONYOMRPNGXPGP-WZDDEJLQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	8
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
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	1.06
logP	0.5736
PSA	40.46
MR	14.3976
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.83412
PM7_Total_Energy_ev	-858.98232
PM7_Electronic_Energy_ev	-2131.03881
PM7_Dipole_Debye	1.93216
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	2.69
PM7_LUMO_Energy_ev	14.254
PM7_COSMO_Area_square_ang	88.27
PM7_COSMO_Volue_cubic_ang	70.29
PM7_Electron_Affinity_ev	-14.254
PM7_Ionization_Energy_ev	-2.69
PM7_Energy_Gap_ev	11.564
PM7_Global_Hardness_ev	5.782
PM7_Global_Softness_ev	0.17295053614666206
PM7_Chemical_Potential_ev	8.472
PM7_Electronigativity_ev	-8.472
PM7_Back_Donation_Energy_ev	-1.4455
PM7_Electrophilicity_ev	6.206743687305431
OPENEYE_Name	ethene-1,1-diolate
SMILES	C=C([O-])[O-]
Canonical_SMILES	OC(=C)O
InChI	1/C2H4O2/c1-2(3)4/h3-4H,1H2/p-2/fC2H2O2/h3-4h/q-2
InChI_3D	1S/C2H4O2/c1-2(3)4/h3-4H,1H2
AuxInfo	1/1/N:1,2,3,4/E:(3,4)/F:m/E:m/rA:6nCCO-O-HH/rB:d1;s2;s2;s1;s1;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;
Duplicates	ChEBI192418_m3_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192418_m3_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192418_m3_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192418_m3_t0.sdf