CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13690 (11473)

Formula C₄H₆O

MW 70.09

InChIKey QYKIQEUNHZKYBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.29

PSA 9.23

MR 21.479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.55751

PM7_Total_Energy_ev -865.98103

PM7_Electronic_Energy_ev -2898.1957

PM7_Dipole_Debye 1.72485

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev 0.564

PM7_COSMO_Area_square_ang 120.4

PM7_COSMO_Volue_cubic_ang 102.36

PM7_Electron_Affinity_ev -0.564

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 9.906

PM7_Global_Hardness_ev 4.953

PM7_Global_Softness_ev 0.20189783969311528

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.23825

PM7_Electrophilicity_ev 1.9446114476075107

OPENEYE_Name vinyloxyethylene

SMILES C=COC=C

Canonical_SMILES C=COC=C

InChI 1/C4H6O/c1-3-5-4-2/h3-4H,1-2H2

InChI_3D 1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCCCOHHHHHH/rB:;d1;d2;s3s4;s1;s1;s2;s2;s3;s4;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.75,2.1651,0;3.5,1.7321,0;1.25,-.433,0;2.75,.433,0;

Duplicates DB13690

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13690.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13690.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13690.sdf

Formula	C₄H₆O
MW	70.09
InChIKey	QYKIQEUNHZKYBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.29
PSA	9.23
MR	21.479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.55751
PM7_Total_Energy_ev	-865.98103
PM7_Electronic_Energy_ev	-2898.1957
PM7_Dipole_Debye	1.72485
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	0.564
PM7_COSMO_Area_square_ang	120.4
PM7_COSMO_Volue_cubic_ang	102.36
PM7_Electron_Affinity_ev	-0.564
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	9.906
PM7_Global_Hardness_ev	4.953
PM7_Global_Softness_ev	0.20189783969311528
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.23825
PM7_Electrophilicity_ev	1.9446114476075107
OPENEYE_Name	vinyloxyethylene
SMILES	C=COC=C
Canonical_SMILES	C=COC=C
InChI	1/C4H6O/c1-3-5-4-2/h3-4H,1-2H2
InChI_3D	1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCCCOHHHHHH/rB:;d1;d2;s3s4;s1;s1;s2;s2;s3;s4;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.75,2.1651,0;3.5,1.7321,0;1.25,-.433,0;2.75,.433,0;
Duplicates	DB13690
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13690.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13690.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13690.sdf