CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02343 (2609)

Formula C₁₂H₂₆O₅

MW 250.33

InChIKey HYDWALOBQJFOMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.1092

PSA 46.15

MR 65.223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.43872

PM7_Total_Energy_ev -3300.00328

PM7_Electronic_Energy_ev -21075.78691

PM7_Dipole_Debye 1.50866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 2.403

PM7_COSMO_Area_square_ang 345.12

PM7_COSMO_Volue_cubic_ang 336.3

PM7_Electron_Affinity_ev -2.403

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 11.92

PM7_Global_Hardness_ev 5.96

PM7_Global_Softness_ev 0.16778523489932887

PM7_Chemical_Potential_ev -3.557

PM7_Electronigativity_ev 3.557

PM7_Back_Donation_Energy_ev -1.49

PM7_Electrophilicity_ev 1.0614302852348994

OPENEYE_Name 1-ethoxy-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethane

SMILES CCOCCOCCOCCOCCOCC

Canonical_SMILES CCOCCOCCOCCOCCOCC

InChI 1/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3

InChI_3D 1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:43nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;;;s9;s10;s3s5;s4s6;s7s9;s8s10;s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;15,1,0;0,1,0;14,1,0;2,1,0;12,1,0;3,1,0;11,1,0;5,1,0;9,1,0;6,1,0;8,1,0;1,1,0;13,1,0;4,1,0;10,1,0;7,1,0;.5,0,0;0,-.5,0;-.5,0,0;15,1.5,0;15,.5,0;15.5,1,0;0,1.5,0;-.5,1,0;14,.5,0;14,1.5,0;2,.5,0;2,1.5,0;12,1.5,0;12,.5,0;3,1.5,0;3,.5,0;11,.5,0;11,1.5,0;5,.5,0;5,1.5,0;9,1.5,0;9,.5,0;6,1.5,0;6,.5,0;8,.5,0;8,1.5,0;

Duplicates DB02343

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02343.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02343.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02343.sdf

Formula	C₁₂H₂₆O₅
MW	250.33
InChIKey	HYDWALOBQJFOMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.1092
PSA	46.15
MR	65.223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.43872
PM7_Total_Energy_ev	-3300.00328
PM7_Electronic_Energy_ev	-21075.78691
PM7_Dipole_Debye	1.50866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	2.403
PM7_COSMO_Area_square_ang	345.12
PM7_COSMO_Volue_cubic_ang	336.3
PM7_Electron_Affinity_ev	-2.403
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	11.92
PM7_Global_Hardness_ev	5.96
PM7_Global_Softness_ev	0.16778523489932887
PM7_Chemical_Potential_ev	-3.557
PM7_Electronigativity_ev	3.557
PM7_Back_Donation_Energy_ev	-1.49
PM7_Electrophilicity_ev	1.0614302852348994
OPENEYE_Name	1-ethoxy-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethane
SMILES	CCOCCOCCOCCOCCOCC
Canonical_SMILES	CCOCCOCCOCCOCCOCC
InChI	1/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3
InChI_3D	1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:43nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;;;s9;s10;s3s5;s4s6;s7s9;s8s10;s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;15,1,0;0,1,0;14,1,0;2,1,0;12,1,0;3,1,0;11,1,0;5,1,0;9,1,0;6,1,0;8,1,0;1,1,0;13,1,0;4,1,0;10,1,0;7,1,0;.5,0,0;0,-.5,0;-.5,0,0;15,1.5,0;15,.5,0;15.5,1,0;0,1.5,0;-.5,1,0;14,.5,0;14,1.5,0;2,.5,0;2,1.5,0;12,1.5,0;12,.5,0;3,1.5,0;3,.5,0;11,.5,0;11,1.5,0;5,.5,0;5,1.5,0;9,1.5,0;9,.5,0;6,1.5,0;6,.5,0;8,.5,0;8,1.5,0;
Duplicates	DB02343
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02343.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02343.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02343.sdf