CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188932_t0 (103209)

Formula C₆H₅O₅

MW 157.1

InChIKey VDVHBZFWTAJSMR-CKLIWXSPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.1716

PSA 83.83

MR 32.9966

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.45634

PM7_Total_Energy_ev -2282.43119

PM7_Electronic_Energy_ev -10007.9296

PM7_Dipole_Debye 13.05044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.939

PM7_LUMO_Energy_ev 2.459

PM7_COSMO_Area_square_ang 169.91

PM7_COSMO_Volue_cubic_ang 164.99

PM7_Electron_Affinity_ev -2.459

PM7_Ionization_Energy_ev 4.939

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -1.24

PM7_Electronigativity_ev 1.24

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 0.20783995674506622

OPENEYE_Name 2-[(2~{S})-3-hydroxy-5-oxo-2~{H}-furan-2-yl]acetate

SMILES C1=C(C(OC1=O)CC(=O)[O-])O

Canonical_SMILES OC(=O)C[C@@H]1OC(=O)C=C1O

InChI 1/C6H6O5/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4,7H,2H2,(H,8,9)/p-1/fC6H5O5/q-1

InChI_3D 1S/C6H6O5/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4,7H,2H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:1,6,2,5,4,3,11,7,9,8,10/E:(8,9)/F:m/E:m/rA:16cCCCCCCO-OOOOHHHHH/rB:d1;s1;;s2;s4s5;s4;d3;d4;s3s5;s2;s1;s5;s6;s6;s11;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;2.1899,2.4664,0;2.1918,4.1985,0;-1.2577,1.2604,0;3.6908,3.3308,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;2.0856,-.7581,0;

Duplicates ChEBI188932_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t0.sdf

Formula	C₆H₅O₅
MW	157.1
InChIKey	VDVHBZFWTAJSMR-CKLIWXSPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.1716
PSA	83.83
MR	32.9966
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.45634
PM7_Total_Energy_ev	-2282.43119
PM7_Electronic_Energy_ev	-10007.9296
PM7_Dipole_Debye	13.05044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.939
PM7_LUMO_Energy_ev	2.459
PM7_COSMO_Area_square_ang	169.91
PM7_COSMO_Volue_cubic_ang	164.99
PM7_Electron_Affinity_ev	-2.459
PM7_Ionization_Energy_ev	4.939
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-1.24
PM7_Electronigativity_ev	1.24
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	0.20783995674506622
OPENEYE_Name	2-[(2~{S})-3-hydroxy-5-oxo-2~{H}-furan-2-yl]acetate
SMILES	C1=C(C(OC1=O)CC(=O)[O-])O
Canonical_SMILES	OC(=O)C[C@@H]1OC(=O)C=C1O
InChI	1/C6H6O5/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4,7H,2H2,(H,8,9)/p-1/fC6H5O5/q-1
InChI_3D	1S/C6H6O5/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4,7H,2H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:1,6,2,5,4,3,11,7,9,8,10/E:(8,9)/F:m/E:m/rA:16cCCCCCCO-OOOOHHHHH/rB:d1;s1;;s2;s4s5;s4;d3;d4;s3s5;s2;s1;s5;s6;s6;s11;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;2.1899,2.4664,0;2.1918,4.1985,0;-1.2577,1.2604,0;3.6908,3.3308,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;2.0856,-.7581,0;
Duplicates	ChEBI188932_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t0.sdf