CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03508 (3791)

Formula C₇H₁₆O₃

MW 148.2

InChIKey CNJRPYFBORAQAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 10

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 0.52

logP 0.6859

PSA 27.69

MR 39.018

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.77764

PM7_Total_Energy_ev -1960.83251

PM7_Electronic_Energy_ev -9749.24129

PM7_Dipole_Debye 0.54359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev 2.339

PM7_COSMO_Area_square_ang 214.91

PM7_COSMO_Volue_cubic_ang 201.43

PM7_Electron_Affinity_ev -2.339

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 12.037

PM7_Global_Hardness_ev 6.0185

PM7_Global_Softness_ev 0.16615435739802276

PM7_Chemical_Potential_ev -3.6795

PM7_Electronigativity_ev 3.6795

PM7_Back_Donation_Energy_ev -1.504625

PM7_Electrophilicity_ev 1.124758681565174

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

SMILES CCOCCOCCOC

Canonical_SMILES COCCOCCOCC

InChI 1/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3

InChI_3D 1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:26nCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;s2s4;s3s6;s5s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,9,0;0,1,0;0,7,0;0,6,0;0,3,0;0,4,0;0,8,0;0,2,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,9,0;0,9.5,0;.5,9,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;.5,6,0;-.5,6,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;

Duplicates DB03508

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03508.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03508.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03508.sdf

Formula	C₇H₁₆O₃
MW	148.2
InChIKey	CNJRPYFBORAQAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	10
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	0.52
logP	0.6859
PSA	27.69
MR	39.018
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.77764
PM7_Total_Energy_ev	-1960.83251
PM7_Electronic_Energy_ev	-9749.24129
PM7_Dipole_Debye	0.54359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	2.339
PM7_COSMO_Area_square_ang	214.91
PM7_COSMO_Volue_cubic_ang	201.43
PM7_Electron_Affinity_ev	-2.339
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	12.037
PM7_Global_Hardness_ev	6.0185
PM7_Global_Softness_ev	0.16615435739802276
PM7_Chemical_Potential_ev	-3.6795
PM7_Electronigativity_ev	3.6795
PM7_Back_Donation_Energy_ev	-1.504625
PM7_Electrophilicity_ev	1.124758681565174
OPENEYE_Name	1-(2-ethoxyethoxy)-2-methoxy-ethane
SMILES	CCOCCOCCOC
Canonical_SMILES	COCCOCCOCC
InChI	1/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3
InChI_3D	1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:26nCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;s2s4;s3s6;s5s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,9,0;0,1,0;0,7,0;0,6,0;0,3,0;0,4,0;0,8,0;0,2,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,9,0;0,9.5,0;.5,9,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;.5,6,0;-.5,6,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;
Duplicates	DB03508
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03508.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03508.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03508.sdf