CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02249 (2510)

Formula C₄H₁₀O₂

MW 90.12

InChIKey ZNQVEEAIQZEUHB-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 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.0152

PSA 29.46

MR 23.5888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.85436

PM7_Total_Energy_ev -1216.66906

PM7_Electronic_Energy_ev -4738.86812

PM7_Dipole_Debye 2.05574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev 2.35

PM7_COSMO_Area_square_ang 140.26

PM7_COSMO_Volue_cubic_ang 123.68

PM7_Electron_Affinity_ev -2.35

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 12.145

PM7_Global_Hardness_ev 6.0725

PM7_Global_Softness_ev 0.16467682173734047

PM7_Chemical_Potential_ev -3.7225

PM7_Electronigativity_ev 3.7225

PM7_Back_Donation_Energy_ev -1.518125

PM7_Electrophilicity_ev 1.1409638740222314

OPENEYE_Name 2-ethoxyethanol

SMILES CCOCCO

Canonical_SMILES OCCOCC

InChI 1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

InChI_3D 1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16nCCCCOOHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1,0;0,4,0;0,3,0;0,5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.433,5.25,0;

Duplicates DB02249

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02249.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02249.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02249.sdf

Formula	C₄H₁₀O₂
MW	90.12
InChIKey	ZNQVEEAIQZEUHB-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	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.0152
PSA	29.46
MR	23.5888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.85436
PM7_Total_Energy_ev	-1216.66906
PM7_Electronic_Energy_ev	-4738.86812
PM7_Dipole_Debye	2.05574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	2.35
PM7_COSMO_Area_square_ang	140.26
PM7_COSMO_Volue_cubic_ang	123.68
PM7_Electron_Affinity_ev	-2.35
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	12.145
PM7_Global_Hardness_ev	6.0725
PM7_Global_Softness_ev	0.16467682173734047
PM7_Chemical_Potential_ev	-3.7225
PM7_Electronigativity_ev	3.7225
PM7_Back_Donation_Energy_ev	-1.518125
PM7_Electrophilicity_ev	1.1409638740222314
OPENEYE_Name	2-ethoxyethanol
SMILES	CCOCCO
Canonical_SMILES	OCCOCC
InChI	1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChI_3D	1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16nCCCCOOHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1,0;0,4,0;0,3,0;0,5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.433,5.25,0;
Duplicates	DB02249
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02249.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02249.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02249.sdf