CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18267_t1 (6923)

Formula C₆H₅O₄

MW 141.1

InChIKey HMXOAHNQRLESSS-JBGNUCJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 0.6123

PSA 70.67

MR 32.2758

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.32671

PM7_Total_Energy_ev -1986.49817

PM7_Electronic_Energy_ev -8332.89622

PM7_Dipole_Debye 11.51927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.749

PM7_LUMO_Energy_ev 3.794

PM7_COSMO_Area_square_ang 160.5

PM7_COSMO_Volue_cubic_ang 152.8

PM7_Electron_Affinity_ev -3.794

PM7_Ionization_Energy_ev 4.749

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -0.4775

PM7_Electronigativity_ev 0.4775

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 0.026689248507550042

OPENEYE_Name 2-(5-hydroxy-2-furyl)acetate

SMILES c1c(oc(c1)O)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1ccc(o1)O

InChI 1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,9H,3H2,(H,7,8)/p-1/fC6H5O4/q-1

InChI_3D 1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,9H,3H2,(H,7,8)

AuxInfo 1/1/N:1,5,6,2,4,3,8,10,7,9/E:(7,8)/F:m/E:m/rA:15nCCCCCCOOOO-HHHHH/rB:d1;;;s1d3;s2s4;s3;d4;s2s3;s4;s1;s5;s6;s6;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;2.3694,1.7484,0;

Duplicates ChEBI18267_t1;ChEBI58425_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t1.sdf

Formula	C₆H₅O₄
MW	141.1
InChIKey	HMXOAHNQRLESSS-JBGNUCJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	0.6123
PSA	70.67
MR	32.2758
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.32671
PM7_Total_Energy_ev	-1986.49817
PM7_Electronic_Energy_ev	-8332.89622
PM7_Dipole_Debye	11.51927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.749
PM7_LUMO_Energy_ev	3.794
PM7_COSMO_Area_square_ang	160.5
PM7_COSMO_Volue_cubic_ang	152.8
PM7_Electron_Affinity_ev	-3.794
PM7_Ionization_Energy_ev	4.749
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-0.4775
PM7_Electronigativity_ev	0.4775
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	0.026689248507550042
OPENEYE_Name	2-(5-hydroxy-2-furyl)acetate
SMILES	c1c(oc(c1)O)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1ccc(o1)O
InChI	1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,9H,3H2,(H,7,8)/p-1/fC6H5O4/q-1
InChI_3D	1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,9H,3H2,(H,7,8)
AuxInfo	1/1/N:1,5,6,2,4,3,8,10,7,9/E:(7,8)/F:m/E:m/rA:15nCCCCCCOOOO-HHHHH/rB:d1;;;s1d3;s2s4;s3;d4;s2s3;s4;s1;s5;s6;s6;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;2.3694,1.7484,0;
Duplicates	ChEBI18267_t1;ChEBI58425_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t1.sdf