CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02806 (3075)

Formula C₃H₈O₂

MW 76.1

InChIKey XNWFRZJHXBZDAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 5

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 -0.59

logP -0.3749

PSA 29.46

MR 18.7818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.06244

PM7_Total_Energy_ev -1066.6302

PM7_Electronic_Energy_ev -3709.15456

PM7_Dipole_Debye 2.21001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev 2.311

PM7_COSMO_Area_square_ang 119.92

PM7_COSMO_Volue_cubic_ang 103.29

PM7_Electron_Affinity_ev -2.311

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 12.202

PM7_Global_Hardness_ev 6.101

PM7_Global_Softness_ev 0.163907556138338

PM7_Chemical_Potential_ev -3.79

PM7_Electronigativity_ev 3.79

PM7_Back_Donation_Energy_ev -1.52525

PM7_Electrophilicity_ev 1.1771922635633503

OPENEYE_Name 2-methoxyethanol

SMILES COCCO

Canonical_SMILES COCCO

InChI 1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

InChI_3D 1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

AuxInfo 1/0/N:1,2,3,4,5/rA:13nCCCOOHHHHHHHH/rB:;s2;s2;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;/rC:;0,3,0;0,2,0;0,4,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;.5,2,0;-.5,2,0;-.433,4.25,0;

Duplicates DB02806

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02806.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02806.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02806.sdf

Formula	C₃H₈O₂
MW	76.1
InChIKey	XNWFRZJHXBZDAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	5
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	-0.59
logP	-0.3749
PSA	29.46
MR	18.7818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.06244
PM7_Total_Energy_ev	-1066.6302
PM7_Electronic_Energy_ev	-3709.15456
PM7_Dipole_Debye	2.21001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	2.311
PM7_COSMO_Area_square_ang	119.92
PM7_COSMO_Volue_cubic_ang	103.29
PM7_Electron_Affinity_ev	-2.311
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	12.202
PM7_Global_Hardness_ev	6.101
PM7_Global_Softness_ev	0.163907556138338
PM7_Chemical_Potential_ev	-3.79
PM7_Electronigativity_ev	3.79
PM7_Back_Donation_Energy_ev	-1.52525
PM7_Electrophilicity_ev	1.1771922635633503
OPENEYE_Name	2-methoxyethanol
SMILES	COCCO
Canonical_SMILES	COCCO
InChI	1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
InChI_3D	1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
AuxInfo	1/0/N:1,2,3,4,5/rA:13nCCCOOHHHHHHHH/rB:;s2;s2;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;/rC:;0,3,0;0,2,0;0,4,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;.5,2,0;-.5,2,0;-.433,4.25,0;
Duplicates	DB02806
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02806.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02806.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02806.sdf