CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03316 (3599)

Formula C₄H₈O₂

MW 88.11

InChIKey RYHBNJHYFVUHQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -0.19

logP 0.0332

PSA 18.46

MR 21.398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.94878

PM7_Total_Energy_ev -1189.46661

PM7_Electronic_Energy_ev -4712.33641

PM7_Dipole_Debye 0.00243

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev 1.953

PM7_COSMO_Area_square_ang 119.29

PM7_COSMO_Volue_cubic_ang 108.81

PM7_Electron_Affinity_ev -1.953

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 11.622

PM7_Global_Hardness_ev 5.811

PM7_Global_Softness_ev 0.17208742040956806

PM7_Chemical_Potential_ev -3.858

PM7_Electronigativity_ev 3.858

PM7_Back_Donation_Energy_ev -1.45275

PM7_Electrophilicity_ev 1.280688693856479

OPENEYE_Name 1,4-dioxane

SMILES C1COCCO1

Canonical_SMILES O1CCOCC1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:14nCCCCOOHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;

Duplicates DB03316

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03316.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03316.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03316.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	RYHBNJHYFVUHQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-0.19
logP	0.0332
PSA	18.46
MR	21.398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.94878
PM7_Total_Energy_ev	-1189.46661
PM7_Electronic_Energy_ev	-4712.33641
PM7_Dipole_Debye	0.00243
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	1.953
PM7_COSMO_Area_square_ang	119.29
PM7_COSMO_Volue_cubic_ang	108.81
PM7_Electron_Affinity_ev	-1.953
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	11.622
PM7_Global_Hardness_ev	5.811
PM7_Global_Softness_ev	0.17208742040956806
PM7_Chemical_Potential_ev	-3.858
PM7_Electronigativity_ev	3.858
PM7_Back_Donation_Energy_ev	-1.45275
PM7_Electrophilicity_ev	1.280688693856479
OPENEYE_Name	1,4-dioxane
SMILES	C1COCCO1
Canonical_SMILES	O1CCOCC1
InChI	1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
InChI_3D	1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:14nCCCCOOHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;
Duplicates	DB03316
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03316.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03316.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03316.sdf