CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46924 (13732)

Formula C₄H₈O₂

MW 88.11

InChIKey VDFVNEFVBPFDSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.3808

PSA 18.46

MR 21.398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.54389

PM7_Total_Energy_ev -1189.66586

PM7_Electronic_Energy_ev -4729.66424

PM7_Dipole_Debye 2.5656

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev 2.088

PM7_COSMO_Area_square_ang 118.61

PM7_COSMO_Volue_cubic_ang 108.28

PM7_Electron_Affinity_ev -2.088

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 12.253

PM7_Global_Hardness_ev 6.1265

PM7_Global_Softness_ev 0.16322533257161512

PM7_Chemical_Potential_ev -4.0385

PM7_Electronigativity_ev 4.0385

PM7_Back_Donation_Energy_ev -1.531625

PM7_Electrophilicity_ev 1.3310603321635517

OPENEYE_Name 1,3-dioxane

SMILES C1COCOC1

Canonical_SMILES C1CCOCO1

InChI 1/C4H8O2/c1-2-5-4-6-3-1/h1-4H2

InChI_3D 1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(5,6)/rA:14nCCCCOOHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;

Duplicates ChEBI46924

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46924.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46924.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46924.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	VDFVNEFVBPFDSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.3808
PSA	18.46
MR	21.398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.54389
PM7_Total_Energy_ev	-1189.66586
PM7_Electronic_Energy_ev	-4729.66424
PM7_Dipole_Debye	2.5656
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	2.088
PM7_COSMO_Area_square_ang	118.61
PM7_COSMO_Volue_cubic_ang	108.28
PM7_Electron_Affinity_ev	-2.088
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	12.253
PM7_Global_Hardness_ev	6.1265
PM7_Global_Softness_ev	0.16322533257161512
PM7_Chemical_Potential_ev	-4.0385
PM7_Electronigativity_ev	4.0385
PM7_Back_Donation_Energy_ev	-1.531625
PM7_Electrophilicity_ev	1.3310603321635517
OPENEYE_Name	1,3-dioxane
SMILES	C1COCOC1
Canonical_SMILES	C1CCOCO1
InChI	1/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
InChI_3D	1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(5,6)/rA:14nCCCCOOHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;
Duplicates	ChEBI46924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46924.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46924.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46924.sdf