CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44836 (13442)

Formula C₅H₁₂O₃

MW 120.15

InChIKey SBASXUCJHJRPEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 8

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 -0.62

logP -0.3583

PSA 38.69

MR 29.4808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.31753

PM7_Total_Energy_ev -1661.23903

PM7_Electronic_Energy_ev -7194.79939

PM7_Dipole_Debye 0.7463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev 2.271

PM7_COSMO_Area_square_ang 172.94

PM7_COSMO_Volue_cubic_ang 158.47

PM7_Electron_Affinity_ev -2.271

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 12.056

PM7_Global_Hardness_ev 6.028

PM7_Global_Softness_ev 0.16589250165892502

PM7_Chemical_Potential_ev -3.757

PM7_Electronigativity_ev 3.757

PM7_Back_Donation_Energy_ev -1.507

PM7_Electrophilicity_ev 1.170790394824154

OPENEYE_Name 2-(2-methoxyethoxy)ethanol

SMILES COCCOCCO

Canonical_SMILES COCCOCCO

InChI 1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

InChI_3D 1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

AuxInfo 1/0/N:1,2,4,3,5,6,7,8/rA:20nCCCCCOOOHHHHHHHHHHHH/rB:;;s2;s3;s2;s1s3;s4s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;0,6,0;0,2,0;0,5,0;0,3,0;0,7,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,6,0;.5,6,0;.5,2,0;-.5,2,0;.5,5,0;-.5,5,0;-.5,3,0;.5,3,0;-.433,7.25,0;

Duplicates ChEBI44836

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44836.sdf

Formula	C₅H₁₂O₃
MW	120.15
InChIKey	SBASXUCJHJRPEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	8
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	-0.62
logP	-0.3583
PSA	38.69
MR	29.4808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.31753
PM7_Total_Energy_ev	-1661.23903
PM7_Electronic_Energy_ev	-7194.79939
PM7_Dipole_Debye	0.7463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	2.271
PM7_COSMO_Area_square_ang	172.94
PM7_COSMO_Volue_cubic_ang	158.47
PM7_Electron_Affinity_ev	-2.271
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	12.056
PM7_Global_Hardness_ev	6.028
PM7_Global_Softness_ev	0.16589250165892502
PM7_Chemical_Potential_ev	-3.757
PM7_Electronigativity_ev	3.757
PM7_Back_Donation_Energy_ev	-1.507
PM7_Electrophilicity_ev	1.170790394824154
OPENEYE_Name	2-(2-methoxyethoxy)ethanol
SMILES	COCCOCCO
Canonical_SMILES	COCCOCCO
InChI	1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3
InChI_3D	1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3
AuxInfo	1/0/N:1,2,4,3,5,6,7,8/rA:20nCCCCCOOOHHHHHHHHHHHH/rB:;;s2;s3;s2;s1s3;s4s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;0,6,0;0,2,0;0,5,0;0,3,0;0,7,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,6,0;.5,6,0;.5,2,0;-.5,2,0;.5,5,0;-.5,5,0;-.5,3,0;.5,3,0;-.433,7.25,0;
Duplicates	ChEBI44836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44836.sdf