CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36657 (11933)

Formula C₂H₂O₃

MW 74.04

InChIKey VGGRCVDNFAQIKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 6

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 0.5876

PSA 43.37

MR 13.991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.53054

PM7_Total_Energy_ev -1158.10189

PM7_Electronic_Energy_ev -3262.58451

PM7_Dipole_Debye 3.79672

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.872

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 95.32

PM7_COSMO_Volue_cubic_ang 78.65

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 10.872

PM7_Energy_Gap_ev 10.761

PM7_Global_Hardness_ev 5.3805

PM7_Global_Softness_ev 0.18585633305454882

PM7_Chemical_Potential_ev -5.4915

PM7_Electronigativity_ev 5.4915

PM7_Back_Donation_Energy_ev -1.345125

PM7_Electrophilicity_ev 2.8023949679397826

OPENEYE_Name formyl formate

SMILES C(=O)OC=O

Canonical_SMILES O=COC=O

InChI 1/C2H2O3/c3-1-5-2-4/h1-2H

InChI_3D 1S/C2H2O3/c3-1-5-2-4/h1-2H

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:7nCCOOOHH/rB:;d1;d2;s1s2;s1;s2;/rC:;0,-1.7321,0;1,0,0;1,-1.7321,0;-.5,-.866,0;-.25,.433,0;-.25,-2.1651,0;

Duplicates ChEBI36657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36657.sdf

Formula	C₂H₂O₃
MW	74.04
InChIKey	VGGRCVDNFAQIKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	6
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	0.5876
PSA	43.37
MR	13.991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.53054
PM7_Total_Energy_ev	-1158.10189
PM7_Electronic_Energy_ev	-3262.58451
PM7_Dipole_Debye	3.79672
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.872
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	95.32
PM7_COSMO_Volue_cubic_ang	78.65
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	10.872
PM7_Energy_Gap_ev	10.761
PM7_Global_Hardness_ev	5.3805
PM7_Global_Softness_ev	0.18585633305454882
PM7_Chemical_Potential_ev	-5.4915
PM7_Electronigativity_ev	5.4915
PM7_Back_Donation_Energy_ev	-1.345125
PM7_Electrophilicity_ev	2.8023949679397826
OPENEYE_Name	formyl formate
SMILES	C(=O)OC=O
Canonical_SMILES	O=COC=O
InChI	1/C2H2O3/c3-1-5-2-4/h1-2H
InChI_3D	1S/C2H2O3/c3-1-5-2-4/h1-2H
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:7nCCOOOHH/rB:;d1;d2;s1s2;s1;s2;/rC:;0,-1.7321,0;1,0,0;1,-1.7321,0;-.5,-.866,0;-.25,.433,0;-.25,-2.1651,0;
Duplicates	ChEBI36657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36657.sdf