CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30999 (9039)

Formula C₆H₆O₃

MW 126.11

InChIKey HITOXZPZGPXYHY-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 -79.05216

PM7_Total_Energy_ev -1702.50229

PM7_Electronic_Energy_ev -7543.19344

PM7_Dipole_Debye 4.34538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 140.83

PM7_COSMO_Volue_cubic_ang 136.45

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 3.0883608629331007

OPENEYE_Name (1~{S},5~{R})-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

SMILES C1=CC2COC(C1=O)O2

Canonical_SMILES O=C1C=C[C@@H]2O[C@H]1OC2

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

InChI_3D 1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1

AuxInfo 1/0/N:2,1,4,5,3,6,7,8,9/rA:15cCCCCCCOOOHHHHHH/rB:d1;s1;;s2s4;s3;d3;s4s6;s5s6;s1;s2;s4;s4;s5;s6;/rC:;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;0,-1.732,0;-2.4554,-.4956,0;-.9053,-.0567,0;.5,-.0007,0;-.2494,1.3043,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;

Duplicates ChEBI30999

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30999.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	HITOXZPZGPXYHY-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	-79.05216
PM7_Total_Energy_ev	-1702.50229
PM7_Electronic_Energy_ev	-7543.19344
PM7_Dipole_Debye	4.34538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	140.83
PM7_COSMO_Volue_cubic_ang	136.45
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	3.0883608629331007
OPENEYE_Name	(1~{S},5~{R})-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILES	C1=CC2COC(C1=O)O2
Canonical_SMILES	O=C1C=C[C@@H]2O[C@H]1OC2
InChI	1/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2
InChI_3D	1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1
AuxInfo	1/0/N:2,1,4,5,3,6,7,8,9/rA:15cCCCCCCOOOHHHHHH/rB:d1;s1;;s2s4;s3;d3;s4s6;s5s6;s1;s2;s4;s4;s5;s6;/rC:;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;0,-1.732,0;-2.4554,-.4956,0;-.9053,-.0567,0;.5,-.0007,0;-.2494,1.3043,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;
Duplicates	ChEBI30999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30999.sdf