CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48426 (13982)

Formula C₄H₈O₂

MW 88.11

InChIKey OIXUJRCCNNHWFI-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 0.1

logP 0.7284

PSA 18.46

MR 21.398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.20681

PM7_Total_Energy_ev -1187.35281

PM7_Electronic_Energy_ev -4706.97748

PM7_Dipole_Debye 2.32841

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev 0.853

PM7_COSMO_Area_square_ang 119.14

PM7_COSMO_Volue_cubic_ang 109.32

PM7_Electron_Affinity_ev -0.853

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 10.874

PM7_Global_Hardness_ev 5.437

PM7_Global_Softness_ev 0.18392495861688432

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.35925

PM7_Electrophilicity_ev 1.9324127276071363

OPENEYE_Name dioxane

SMILES C1CCOOC1

Canonical_SMILES C1CCOOC1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:14nCCCCOOHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;

Duplicates ChEBI48426

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48426.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	OIXUJRCCNNHWFI-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	0.1
logP	0.7284
PSA	18.46
MR	21.398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.20681
PM7_Total_Energy_ev	-1187.35281
PM7_Electronic_Energy_ev	-4706.97748
PM7_Dipole_Debye	2.32841
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	0.853
PM7_COSMO_Area_square_ang	119.14
PM7_COSMO_Volue_cubic_ang	109.32
PM7_Electron_Affinity_ev	-0.853
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	10.874
PM7_Global_Hardness_ev	5.437
PM7_Global_Softness_ev	0.18392495861688432
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.35925
PM7_Electrophilicity_ev	1.9324127276071363
OPENEYE_Name	dioxane
SMILES	C1CCOOC1
Canonical_SMILES	C1CCOOC1
InChI	1/C4H8O2/c1-2-4-6-5-3-1/h1-4H2
InChI_3D	1S/C4H8O2/c1-2-4-6-5-3-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:14nCCCCOOHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;
Duplicates	ChEBI48426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48426.sdf