CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13598 (11367)

Formula C₄H₁₀O

MW 74.12

InChIKey RTZKZFJDLAIYFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.0428

PSA 9.23

MR 22.427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.42897

PM7_Total_Energy_ev -921.67114

PM7_Electronic_Energy_ev -3564.28124

PM7_Dipole_Debye 1.42367

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 2.49

PM7_COSMO_Area_square_ang 129.18

PM7_COSMO_Volue_cubic_ang 111.95

PM7_Electron_Affinity_ev -2.49

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 12.239

PM7_Global_Hardness_ev 6.1195

PM7_Global_Softness_ev 0.16341204346760357

PM7_Chemical_Potential_ev -3.6295

PM7_Electronigativity_ev 3.6295

PM7_Back_Donation_Energy_ev -1.529875

PM7_Electrophilicity_ev 1.0763355053517445

OPENEYE_Name ethoxyethane

SMILES CCOCC

Canonical_SMILES CCOCC

InChI 1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

InChI_3D 1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:15nCCCCOHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;

Duplicates DB13598

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13598.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13598.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13598.sdf

Formula	C₄H₁₀O
MW	74.12
InChIKey	RTZKZFJDLAIYFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.0428
PSA	9.23
MR	22.427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.42897
PM7_Total_Energy_ev	-921.67114
PM7_Electronic_Energy_ev	-3564.28124
PM7_Dipole_Debye	1.42367
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	2.49
PM7_COSMO_Area_square_ang	129.18
PM7_COSMO_Volue_cubic_ang	111.95
PM7_Electron_Affinity_ev	-2.49
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	12.239
PM7_Global_Hardness_ev	6.1195
PM7_Global_Softness_ev	0.16341204346760357
PM7_Chemical_Potential_ev	-3.6295
PM7_Electronigativity_ev	3.6295
PM7_Back_Donation_Energy_ev	-1.529875
PM7_Electrophilicity_ev	1.0763355053517445
OPENEYE_Name	ethoxyethane
SMILES	CCOCC
Canonical_SMILES	CCOCC
InChI	1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:15nCCCCOHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;
Duplicates	DB13598
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13598.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13598.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13598.sdf