CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02935 (3212)

Formula C₆H₁₄O₃

MW 134.17

InChIKey SBZXBUIDTXKZTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.2958

PSA 27.69

MR 34.211

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.01461

PM7_Total_Energy_ev -1810.79628

PM7_Electronic_Energy_ev -8453.17138

PM7_Dipole_Debye 0.52916

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev 2.317

PM7_COSMO_Area_square_ang 194.4

PM7_COSMO_Volue_cubic_ang 181.26

PM7_Electron_Affinity_ev -2.317

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 12.049

PM7_Global_Hardness_ev 6.0245

PM7_Global_Softness_ev 0.16598887874512408

PM7_Chemical_Potential_ev -3.7075

PM7_Electronigativity_ev 3.7075

PM7_Back_Donation_Energy_ev -1.506125

PM7_Electrophilicity_ev 1.1408047348327661

OPENEYE_Name 1-methoxy-2-(2-methoxyethoxy)ethane

SMILES COCCOCCOC

Canonical_SMILES COCCOCCOC

InChI 1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3

InChI_3D 1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;8,0,0;2,0,0;6,0,0;3,0,0;5,0,0;1,0,0;7,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;6,.5,0;6,-.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;

Duplicates DB02935

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02935.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02935.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02935.sdf

Formula	C₆H₁₄O₃
MW	134.17
InChIKey	SBZXBUIDTXKZTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.2958
PSA	27.69
MR	34.211
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.01461
PM7_Total_Energy_ev	-1810.79628
PM7_Electronic_Energy_ev	-8453.17138
PM7_Dipole_Debye	0.52916
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	2.317
PM7_COSMO_Area_square_ang	194.4
PM7_COSMO_Volue_cubic_ang	181.26
PM7_Electron_Affinity_ev	-2.317
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	12.049
PM7_Global_Hardness_ev	6.0245
PM7_Global_Softness_ev	0.16598887874512408
PM7_Chemical_Potential_ev	-3.7075
PM7_Electronigativity_ev	3.7075
PM7_Back_Donation_Energy_ev	-1.506125
PM7_Electrophilicity_ev	1.1408047348327661
OPENEYE_Name	1-methoxy-2-(2-methoxyethoxy)ethane
SMILES	COCCOCCOC
Canonical_SMILES	COCCOCCOC
InChI	1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
InChI_3D	1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;8,0,0;2,0,0;6,0,0;3,0,0;5,0,0;1,0,0;7,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;6,.5,0;6,-.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;
Duplicates	DB02935
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02935.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02935.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02935.sdf