CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01749 (1981)

Formula C₄H₁₀O₂

MW 90.12

InChIKey XTHFKEDIFFGKHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 6

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 0.15

logP 0.2792

PSA 18.46

MR 23.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.81907

PM7_Total_Energy_ev -1216.19105

PM7_Electronic_Energy_ev -4760.62314

PM7_Dipole_Debye 1.9945

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev 2.331

PM7_COSMO_Area_square_ang 141.22

PM7_COSMO_Volue_cubic_ang 125.52

PM7_Electron_Affinity_ev -2.331

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 12.16

PM7_Global_Hardness_ev 6.08

PM7_Global_Softness_ev 0.16447368421052633

PM7_Chemical_Potential_ev -3.749

PM7_Electronigativity_ev 3.749

PM7_Back_Donation_Energy_ev -1.52

PM7_Electrophilicity_ev 1.155838898026316

OPENEYE_Name 1,2-dimethoxyethane

SMILES COCCOC

Canonical_SMILES COCCOC

InChI 1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3

InChI_3D 1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCOOHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,3,0;0,2,0;0,3,0;0,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;.5,2,0;-.5,2,0;.5,3,0;0,3.5,0;

Duplicates DB01749

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01749.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01749.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01749.sdf

Formula	C₄H₁₀O₂
MW	90.12
InChIKey	XTHFKEDIFFGKHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	6
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	0.15
logP	0.2792
PSA	18.46
MR	23.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.81907
PM7_Total_Energy_ev	-1216.19105
PM7_Electronic_Energy_ev	-4760.62314
PM7_Dipole_Debye	1.9945
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	2.331
PM7_COSMO_Area_square_ang	141.22
PM7_COSMO_Volue_cubic_ang	125.52
PM7_Electron_Affinity_ev	-2.331
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	12.16
PM7_Global_Hardness_ev	6.08
PM7_Global_Softness_ev	0.16447368421052633
PM7_Chemical_Potential_ev	-3.749
PM7_Electronigativity_ev	3.749
PM7_Back_Donation_Energy_ev	-1.52
PM7_Electrophilicity_ev	1.155838898026316
OPENEYE_Name	1,2-dimethoxyethane
SMILES	COCCOC
Canonical_SMILES	COCCOC
InChI	1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCOOHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,3,0;0,2,0;0,3,0;0,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;.5,2,0;-.5,2,0;.5,3,0;0,3.5,0;
Duplicates	DB01749
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01749.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01749.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01749.sdf