CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02078 (2337)

Formula C₈H₁₈O₄

MW 178.23

InChIKey YFNKIDBQEZZDLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.3124

PSA 36.92

MR 44.91

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.18588

PM7_Total_Energy_ev -2405.39947

PM7_Electronic_Energy_ev -12661.61755

PM7_Dipole_Debye 1.33605

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev 2.329

PM7_COSMO_Area_square_ang 247.48

PM7_COSMO_Volue_cubic_ang 236.21

PM7_Electron_Affinity_ev -2.329

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 12.02

PM7_Global_Hardness_ev 6.01

PM7_Global_Softness_ev 0.16638935108153077

PM7_Chemical_Potential_ev -3.681

PM7_Electronigativity_ev 3.681

PM7_Back_Donation_Energy_ev -1.5025

PM7_Electrophilicity_ev 1.1272679700499169

OPENEYE_Name 1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane

SMILES COCCOCCOCCOC

Canonical_SMILES COCCOCCOCCOC

InChI 1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3

InChI_3D 1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3;s2s4;s5s7;s6s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-8,3,0;0,2,0;-6,3,0;0,3,0;-5,3,0;-2,3,0;-3,3,0;0,1,0;-7,3,0;-1,3,0;-4,3,0;.5,0,0;0,-.5,0;-.5,0,0;-8,2.5,0;-8,3.5,0;-8.5,3,0;.5,2,0;-.5,2,0;-6,2.5,0;-6,3.5,0;.5,3,0;0,3.5,0;-5,3.5,0;-5,2.5,0;-2,3.5,0;-2,2.5,0;-3,2.5,0;-3,3.5,0;

Duplicates DB02078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02078.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02078.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02078.sdf

Formula	C₈H₁₈O₄
MW	178.23
InChIKey	YFNKIDBQEZZDLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.3124
PSA	36.92
MR	44.91
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.18588
PM7_Total_Energy_ev	-2405.39947
PM7_Electronic_Energy_ev	-12661.61755
PM7_Dipole_Debye	1.33605
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	2.329
PM7_COSMO_Area_square_ang	247.48
PM7_COSMO_Volue_cubic_ang	236.21
PM7_Electron_Affinity_ev	-2.329
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	12.02
PM7_Global_Hardness_ev	6.01
PM7_Global_Softness_ev	0.16638935108153077
PM7_Chemical_Potential_ev	-3.681
PM7_Electronigativity_ev	3.681
PM7_Back_Donation_Energy_ev	-1.5025
PM7_Electrophilicity_ev	1.1272679700499169
OPENEYE_Name	1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
SMILES	COCCOCCOCCOC
Canonical_SMILES	COCCOCCOCCOC
InChI	1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
InChI_3D	1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s1s3;s2s4;s5s7;s6s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-8,3,0;0,2,0;-6,3,0;0,3,0;-5,3,0;-2,3,0;-3,3,0;0,1,0;-7,3,0;-1,3,0;-4,3,0;.5,0,0;0,-.5,0;-.5,0,0;-8,2.5,0;-8,3.5,0;-8.5,3,0;.5,2,0;-.5,2,0;-6,2.5,0;-6,3.5,0;.5,3,0;0,3.5,0;-5,3.5,0;-5,2.5,0;-2,3.5,0;-2,2.5,0;-3,2.5,0;-3,3.5,0;
Duplicates	DB02078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02078.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02078.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02078.sdf