CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179533 (95507)

Formula C₆H₁₄O₂

MW 118.18

InChIKey DHKHKXVYLBGOIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

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 1.57

logP 1.4054

PSA 18.46

MR 33.126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.91295

PM7_Total_Energy_ev -1516.62225

PM7_Electronic_Energy_ev -7281.70803

PM7_Dipole_Debye 2.39626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev 2.083

PM7_COSMO_Area_square_ang 177.34

PM7_COSMO_Volue_cubic_ang 168.16

PM7_Electron_Affinity_ev -2.083

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 12.025

PM7_Global_Hardness_ev 6.0125

PM7_Global_Softness_ev 0.16632016632016633

PM7_Chemical_Potential_ev -3.9295

PM7_Electronigativity_ev 3.9295

PM7_Back_Donation_Energy_ev -1.503125

PM7_Electrophilicity_ev 1.28407237006237

OPENEYE_Name 1,1-diethoxyethane

SMILES CCOC(C)OCC

Canonical_SMILES CCOC(OCC)C

InChI 1/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

InChI_3D 1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(4,5)(7,8)/rA:22nCCCCCCOOHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s6;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;1,5,0;2,2,0;1,0,0;1,4,0;1,2,0;1,1,0;1,3,0;0,-.5,0;0,.5,0;-.5,0,0;.5,5,0;1.5,5,0;1,5.5,0;2,1.5,0;2,2.5,0;2.5,2,0;1,-.5,0;1.5,0,0;1.5,4,0;.5,4,0;.5,2,0;

Duplicates ChEBI179533

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179533.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179533.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179533.sdf

Formula	C₆H₁₄O₂
MW	118.18
InChIKey	DHKHKXVYLBGOIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
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	1.57
logP	1.4054
PSA	18.46
MR	33.126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.91295
PM7_Total_Energy_ev	-1516.62225
PM7_Electronic_Energy_ev	-7281.70803
PM7_Dipole_Debye	2.39626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	2.083
PM7_COSMO_Area_square_ang	177.34
PM7_COSMO_Volue_cubic_ang	168.16
PM7_Electron_Affinity_ev	-2.083
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	12.025
PM7_Global_Hardness_ev	6.0125
PM7_Global_Softness_ev	0.16632016632016633
PM7_Chemical_Potential_ev	-3.9295
PM7_Electronigativity_ev	3.9295
PM7_Back_Donation_Energy_ev	-1.503125
PM7_Electrophilicity_ev	1.28407237006237
OPENEYE_Name	1,1-diethoxyethane
SMILES	CCOC(C)OCC
Canonical_SMILES	CCOC(OCC)C
InChI	1/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI_3D	1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(4,5)(7,8)/rA:22nCCCCCCOOHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s6;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;1,5,0;2,2,0;1,0,0;1,4,0;1,2,0;1,1,0;1,3,0;0,-.5,0;0,.5,0;-.5,0,0;.5,5,0;1.5,5,0;1,5.5,0;2,1.5,0;2,2.5,0;2.5,2,0;1,-.5,0;1.5,0,0;1.5,4,0;.5,4,0;.5,2,0;
Duplicates	ChEBI179533
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179533.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179533.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179533.sdf