CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32577 (10350)

Formula C₆H₆O₃

MW 126.11

InChIKey LCOGJKFAVXDKBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP -0.1332

PSA 35.53

MR 28.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.32985

PM7_Total_Energy_ev -1702.60142

PM7_Electronic_Energy_ev -7562.43315

PM7_Dipole_Debye 1.83372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 139.77

PM7_COSMO_Volue_cubic_ang 135.96

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 9.424

PM7_Global_Hardness_ev 4.712

PM7_Global_Softness_ev 0.21222410865874364

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -1.178

PM7_Electrophilicity_ev 3.2133922962648556

OPENEYE_Name (1~{R},5~{R})-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

SMILES C1=CC2OCC(C1=O)O2

Canonical_SMILES O=C1C=C[C@H]2O[C@@H]1CO2

InChI 1/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2

InChI_3D 1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1

AuxInfo 1/0/N:1,2,4,3,6,5,7,8,9/rA:15cCCCCCCOOOHHHHHH/rB:d1;s1;;s2;s3s4;d3;s4s5;s5s6;s1;s2;s4;s4;s5;s6;/rC:;-.5,-.866,0;-.5,.8716,0;-2.4504,.51,0;-1.5056,-.866,0;-1.5056,.8716,0;.0012,1.7369,0;-2.4554,-.4956,0;-.9053,-.0567,0;.5,-.0007,0;-.25,-1.299,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.598,-1.3574,0;-1.5965,1.3633,0;

Duplicates ChEBI32577

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32577.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	LCOGJKFAVXDKBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	-0.1332
PSA	35.53
MR	28.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.32985
PM7_Total_Energy_ev	-1702.60142
PM7_Electronic_Energy_ev	-7562.43315
PM7_Dipole_Debye	1.83372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	139.77
PM7_COSMO_Volue_cubic_ang	135.96
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	9.424
PM7_Global_Hardness_ev	4.712
PM7_Global_Softness_ev	0.21222410865874364
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-1.178
PM7_Electrophilicity_ev	3.2133922962648556
OPENEYE_Name	(1~{R},5~{R})-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILES	C1=CC2OCC(C1=O)O2
Canonical_SMILES	O=C1C=C[C@H]2O[C@@H]1CO2
InChI	1/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2
InChI_3D	1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1
AuxInfo	1/0/N:1,2,4,3,6,5,7,8,9/rA:15cCCCCCCOOOHHHHHH/rB:d1;s1;;s2;s3s4;d3;s4s5;s5s6;s1;s2;s4;s4;s5;s6;/rC:;-.5,-.866,0;-.5,.8716,0;-2.4504,.51,0;-1.5056,-.866,0;-1.5056,.8716,0;.0012,1.7369,0;-2.4554,-.4956,0;-.9053,-.0567,0;.5,-.0007,0;-.25,-1.299,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.598,-1.3574,0;-1.5965,1.3633,0;
Duplicates	ChEBI32577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32577.sdf