CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02327 (2594)

Formula C₆H₁₄O₄

MW 150.17

InChIKey ZIBGPFATKBEMQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.9958

PSA 58.92

MR 35.4496

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.75639

PM7_Total_Energy_ev -2106.28381

PM7_Electronic_Energy_ev -9881.43475

PM7_Dipole_Debye 1.675

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev 2.244

PM7_COSMO_Area_square_ang 204.67

PM7_COSMO_Volue_cubic_ang 190.8

PM7_Electron_Affinity_ev -2.244

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 12.03

PM7_Global_Hardness_ev 6.015

PM7_Global_Softness_ev 0.1662510390689942

PM7_Chemical_Potential_ev -3.771

PM7_Electronigativity_ev 3.771

PM7_Back_Donation_Energy_ev -1.50375

PM7_Electrophilicity_ev 1.1820815461346634

OPENEYE_Name 2-[2-(2-hydroxyethoxy)ethoxy]ethanol

SMILES C(COCCOCCO)O

Canonical_SMILES OCCOCCOCCO

InChI 1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

InChI_3D 1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCOOOOHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;7,0,0;1,0,0;6,0,0;3,0,0;4,0,0;-1,0,0;8,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;1,.5,0;1,-.5,0;6,-.5,0;6,.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;-1.25,-.433,0;8.25,.433,0;

Duplicates DB02327

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02327.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02327.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02327.sdf

Formula	C₆H₁₄O₄
MW	150.17
InChIKey	ZIBGPFATKBEMQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.9958
PSA	58.92
MR	35.4496
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.75639
PM7_Total_Energy_ev	-2106.28381
PM7_Electronic_Energy_ev	-9881.43475
PM7_Dipole_Debye	1.675
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	2.244
PM7_COSMO_Area_square_ang	204.67
PM7_COSMO_Volue_cubic_ang	190.8
PM7_Electron_Affinity_ev	-2.244
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	12.03
PM7_Global_Hardness_ev	6.015
PM7_Global_Softness_ev	0.1662510390689942
PM7_Chemical_Potential_ev	-3.771
PM7_Electronigativity_ev	3.771
PM7_Back_Donation_Energy_ev	-1.50375
PM7_Electrophilicity_ev	1.1820815461346634
OPENEYE_Name	2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILES	C(COCCOCCO)O
Canonical_SMILES	OCCOCCOCCO
InChI	1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
InChI_3D	1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCOOOOHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;7,0,0;1,0,0;6,0,0;3,0,0;4,0,0;-1,0,0;8,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;1,.5,0;1,-.5,0;6,-.5,0;6,.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;-1.25,-.433,0;8.25,.433,0;
Duplicates	DB02327
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02327.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02327.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02327.sdf