CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40572 (12915)

Formula C₆H₁₄O₃

MW 134.17

InChIKey XXJWXESWEXIICW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.0318

PSA 38.69

MR 34.2878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.08549

PM7_Total_Energy_ev -1811.27562

PM7_Electronic_Energy_ev -8433.72956

PM7_Dipole_Debye 0.8846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev 2.295

PM7_COSMO_Area_square_ang 193.36

PM7_COSMO_Volue_cubic_ang 178.83

PM7_Electron_Affinity_ev -2.295

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 12.037

PM7_Global_Hardness_ev 6.0185

PM7_Global_Softness_ev 0.16615435739802276

PM7_Chemical_Potential_ev -3.7235

PM7_Electronigativity_ev 3.7235

PM7_Back_Donation_Energy_ev -1.504625

PM7_Electrophilicity_ev 1.1518195771371604

OPENEYE_Name 2-(2-ethoxyethoxy)ethanol

SMILES CCOCCOCCO

Canonical_SMILES OCCOCCOCC

InChI 1/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

InChI_3D 1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:23nCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s2s5;s4s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;0,1,0;0,7,0;0,6,0;0,3,0;0,4,0;0,8,0;0,2,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;.5,6,0;-.5,6,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;-.433,8.25,0;

Duplicates ChEBI40572

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40572.sdf

Formula	C₆H₁₄O₃
MW	134.17
InChIKey	XXJWXESWEXIICW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.0318
PSA	38.69
MR	34.2878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.08549
PM7_Total_Energy_ev	-1811.27562
PM7_Electronic_Energy_ev	-8433.72956
PM7_Dipole_Debye	0.8846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	2.295
PM7_COSMO_Area_square_ang	193.36
PM7_COSMO_Volue_cubic_ang	178.83
PM7_Electron_Affinity_ev	-2.295
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	12.037
PM7_Global_Hardness_ev	6.0185
PM7_Global_Softness_ev	0.16615435739802276
PM7_Chemical_Potential_ev	-3.7235
PM7_Electronigativity_ev	3.7235
PM7_Back_Donation_Energy_ev	-1.504625
PM7_Electrophilicity_ev	1.1518195771371604
OPENEYE_Name	2-(2-ethoxyethoxy)ethanol
SMILES	CCOCCOCCO
Canonical_SMILES	OCCOCCOCC
InChI	1/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3
InChI_3D	1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:23nCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s2s5;s4s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;0,1,0;0,7,0;0,6,0;0,3,0;0,4,0;0,8,0;0,2,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;.5,6,0;-.5,6,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;-.433,8.25,0;
Duplicates	ChEBI40572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40572.sdf