CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6859 (3104)

Formula C₄H₆O₄

MW 118.09

InChIKey LOMVENUNSWAXEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP -0.6676

PSA 52.6

MR 23.912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.08043

PM7_Total_Energy_ev -1753.02979

PM7_Electronic_Energy_ev -6781.864

PM7_Dipole_Debye 0.00489

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.71

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 147.69

PM7_COSMO_Volue_cubic_ang 133.5

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 10.71

PM7_Energy_Gap_ev 10.218

PM7_Global_Hardness_ev 5.109

PM7_Global_Softness_ev 0.19573302016050106

PM7_Chemical_Potential_ev -5.601

PM7_Electronigativity_ev 5.601

PM7_Back_Donation_Energy_ev -1.27725

PM7_Electrophilicity_ev 3.0701899588960657

OPENEYE_Name dimethyl oxalate

SMILES C(=O)(C(=O)OC)OC

Canonical_SMILES COC(=O)C(=O)OC

InChI 1/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3

InChI_3D 1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3

AuxInfo 1/0/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14nCCCCOOOOHHHHHH/rB:s1;;;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;0,1.7321,0;-2,-1.7321,0;1,0,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;

Duplicates ChEBI6859

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6859.sdf

Formula	C₄H₆O₄
MW	118.09
InChIKey	LOMVENUNSWAXEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	-0.6676
PSA	52.6
MR	23.912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.08043
PM7_Total_Energy_ev	-1753.02979
PM7_Electronic_Energy_ev	-6781.864
PM7_Dipole_Debye	0.00489
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.71
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	147.69
PM7_COSMO_Volue_cubic_ang	133.5
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	10.71
PM7_Energy_Gap_ev	10.218
PM7_Global_Hardness_ev	5.109
PM7_Global_Softness_ev	0.19573302016050106
PM7_Chemical_Potential_ev	-5.601
PM7_Electronigativity_ev	5.601
PM7_Back_Donation_Energy_ev	-1.27725
PM7_Electrophilicity_ev	3.0701899588960657
OPENEYE_Name	dimethyl oxalate
SMILES	C(=O)(C(=O)OC)OC
Canonical_SMILES	COC(=O)C(=O)OC
InChI	1/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
InChI_3D	1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
AuxInfo	1/0/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14nCCCCOOOOHHHHHH/rB:s1;;;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;0,1.7321,0;-2,-1.7321,0;1,0,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;
Duplicates	ChEBI6859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6859.sdf