CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178404 (94536)

Formula C₄H₁₀O₂

MW 90.12

InChIKey SPEUIVXLLWOEMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

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 0.78

logP 0.6252

PSA 18.46

MR 23.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.02126

PM7_Total_Energy_ev -1216.54089

PM7_Electronic_Energy_ev -4924.26903

PM7_Dipole_Debye 2.64315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev 2.001

PM7_COSMO_Area_square_ang 136.4

PM7_COSMO_Volue_cubic_ang 125.57

PM7_Electron_Affinity_ev -2.001

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 12.061

PM7_Global_Hardness_ev 6.0305

PM7_Global_Softness_ev 0.16582372937567366

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -1.507625

PM7_Electrophilicity_ev 1.3462291891219633

OPENEYE_Name 1,1-dimethoxyethane

SMILES CC(OC)OC

Canonical_SMILES COC(OC)C

InChI 1/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3

InChI_3D 1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(5,6)/rA:16nCCCCOOHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-2,1,0;2,1,0;0,1,0;-1,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,.5,0;-2,1.5,0;-2.5,1,0;2,1.5,0;2,.5,0;2.5,1,0;0,1.5,0;

Duplicates ChEBI178404

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178404.sdf

Formula	C₄H₁₀O₂
MW	90.12
InChIKey	SPEUIVXLLWOEMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
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	0.78
logP	0.6252
PSA	18.46
MR	23.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.02126
PM7_Total_Energy_ev	-1216.54089
PM7_Electronic_Energy_ev	-4924.26903
PM7_Dipole_Debye	2.64315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	2.001
PM7_COSMO_Area_square_ang	136.4
PM7_COSMO_Volue_cubic_ang	125.57
PM7_Electron_Affinity_ev	-2.001
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	12.061
PM7_Global_Hardness_ev	6.0305
PM7_Global_Softness_ev	0.16582372937567366
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-1.507625
PM7_Electrophilicity_ev	1.3462291891219633
OPENEYE_Name	1,1-dimethoxyethane
SMILES	CC(OC)OC
Canonical_SMILES	COC(OC)C
InChI	1/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
InChI_3D	1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(5,6)/rA:16nCCCCOOHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-2,1,0;2,1,0;0,1,0;-1,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,.5,0;-2,1.5,0;-2.5,1,0;2,1.5,0;2,.5,0;2.5,1,0;0,1.5,0;
Duplicates	ChEBI178404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178404.sdf