CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16177 (12889)

Formula C₄H₄O₄

MW 116.07

InChIKey RKDVKSZUMVYZHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP -0.9136

PSA 52.6

MR 21.798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.17008

PM7_Total_Energy_ev -1725.90839

PM7_Electronic_Energy_ev -6574.3085

PM7_Dipole_Debye 2.55348

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.991

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 129.29

PM7_COSMO_Volue_cubic_ang 118.27

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 10.991

PM7_Energy_Gap_ev 10.642

PM7_Global_Hardness_ev 5.321

PM7_Global_Softness_ev 0.18793459875963164

PM7_Chemical_Potential_ev -5.67

PM7_Electronigativity_ev 5.67

PM7_Back_Donation_Energy_ev -1.33025

PM7_Electrophilicity_ev 3.020945311031761

OPENEYE_Name 1,4-dioxane-2,5-dione

SMILES C1(=O)COC(=O)CO1

Canonical_SMILES O=C1OCC(=O)OC1

InChI 1/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2

InChI_3D 1S/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2

AuxInfo 1/0/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:12nCCCCOOOOHHHH/rB:;s1;s2;d1;d2;s2s3;s1s4;s3;s3;s4;s4;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;

Duplicates DB16177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16177.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16177.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16177.sdf

Formula	C₄H₄O₄
MW	116.07
InChIKey	RKDVKSZUMVYZHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	-0.9136
PSA	52.6
MR	21.798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.17008
PM7_Total_Energy_ev	-1725.90839
PM7_Electronic_Energy_ev	-6574.3085
PM7_Dipole_Debye	2.55348
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.991
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	129.29
PM7_COSMO_Volue_cubic_ang	118.27
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	10.991
PM7_Energy_Gap_ev	10.642
PM7_Global_Hardness_ev	5.321
PM7_Global_Softness_ev	0.18793459875963164
PM7_Chemical_Potential_ev	-5.67
PM7_Electronigativity_ev	5.67
PM7_Back_Donation_Energy_ev	-1.33025
PM7_Electrophilicity_ev	3.020945311031761
OPENEYE_Name	1,4-dioxane-2,5-dione
SMILES	C1(=O)COC(=O)CO1
Canonical_SMILES	O=C1OCC(=O)OC1
InChI	1/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2
InChI_3D	1S/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2
AuxInfo	1/0/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:12nCCCCOOOOHHHH/rB:;s1;s2;d1;d2;s2s3;s1s4;s3;s3;s4;s4;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;
Duplicates	DB16177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16177.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16177.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16177.sdf