CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34841 (11288)

Formula C₄H₈O₃

MW 104.11

InChIKey QRMHDGWGLNLHMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP -0.1942

PSA 35.53

MR 23.712

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.3598

PM7_Total_Energy_ev -1484.71691

PM7_Electronic_Energy_ev -5707.37323

PM7_Dipole_Debye 3.30439

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev 0.913

PM7_COSMO_Area_square_ang 144.79

PM7_COSMO_Volue_cubic_ang 130.24

PM7_Electron_Affinity_ev -0.913

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 11.217

PM7_Global_Hardness_ev 5.6085

PM7_Global_Softness_ev 0.1783007934385308

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.402125

PM7_Electrophilicity_ev 1.9655630070428813

OPENEYE_Name methyl 2-methoxyacetate

SMILES C(=O)(COC)OC

Canonical_SMILES COCC(=O)OC

InChI 1/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3

InChI_3D 1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3

AuxInfo 1/0/N:3,2,4,1,5,7,6/rA:15nCCCCOOOHHHHHHHH/rB:;;s1;d1;s1s2;s3s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;0,1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates ChEBI34841

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34841.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	QRMHDGWGLNLHMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	-0.1942
PSA	35.53
MR	23.712
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.3598
PM7_Total_Energy_ev	-1484.71691
PM7_Electronic_Energy_ev	-5707.37323
PM7_Dipole_Debye	3.30439
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	0.913
PM7_COSMO_Area_square_ang	144.79
PM7_COSMO_Volue_cubic_ang	130.24
PM7_Electron_Affinity_ev	-0.913
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	11.217
PM7_Global_Hardness_ev	5.6085
PM7_Global_Softness_ev	0.1783007934385308
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.402125
PM7_Electrophilicity_ev	1.9655630070428813
OPENEYE_Name	methyl 2-methoxyacetate
SMILES	C(=O)(COC)OC
Canonical_SMILES	COCC(=O)OC
InChI	1/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3
InChI_3D	1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3
AuxInfo	1/0/N:3,2,4,1,5,7,6/rA:15nCCCCOOOHHHHHHHH/rB:;;s1;d1;s1s2;s3s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;0,1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	ChEBI34841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34841.sdf