CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193964 (107301)

Formula C₆H₅O₄

MW 141.1

InChIKey PCSKKIUURRTAEM-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.4701

PSA 70.67

MR 31.7951

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.19364

PM7_Total_Energy_ev -1986.41184

PM7_Electronic_Energy_ev -8307.41432

PM7_Dipole_Debye 10.18663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.338

PM7_LUMO_Energy_ev 3.72

PM7_COSMO_Area_square_ang 163.16

PM7_COSMO_Volue_cubic_ang 154.13

PM7_Electron_Affinity_ev -3.72

PM7_Ionization_Energy_ev 5.338

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -0.809

PM7_Electronigativity_ev 0.809

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 0.07225447118569221

OPENEYE_Name 5-(hydroxymethyl)furan-2-carboxylate

SMILES c1cc(oc1C(=O)[O-])CO

Canonical_SMILES OCc1ccc(o1)C(=O)O

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

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

AuxInfo 1/1/N:2,1,6,4,3,5,10,7,8,9/E:(8,9)/F:m/E:m/rA:15nCCCCCCO-OOOHHHHH/rB:s1;d1;d2;s3;s4;s5;d5;s3s4;s6;s1;s2;s6;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.0006,.591,0;-1.466,2.2385,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;

Duplicates ChEBI193964

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193964.sdf

Formula	C₆H₅O₄
MW	141.1
InChIKey	PCSKKIUURRTAEM-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.4701
PSA	70.67
MR	31.7951
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.19364
PM7_Total_Energy_ev	-1986.41184
PM7_Electronic_Energy_ev	-8307.41432
PM7_Dipole_Debye	10.18663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.338
PM7_LUMO_Energy_ev	3.72
PM7_COSMO_Area_square_ang	163.16
PM7_COSMO_Volue_cubic_ang	154.13
PM7_Electron_Affinity_ev	-3.72
PM7_Ionization_Energy_ev	5.338
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-0.809
PM7_Electronigativity_ev	0.809
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	0.07225447118569221
OPENEYE_Name	5-(hydroxymethyl)furan-2-carboxylate
SMILES	c1cc(oc1C(=O)[O-])CO
Canonical_SMILES	OCc1ccc(o1)C(=O)O
InChI	1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/p-1/fC6H5O4/q-1
InChI_3D	1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
AuxInfo	1/1/N:2,1,6,4,3,5,10,7,8,9/E:(8,9)/F:m/E:m/rA:15nCCCCCCO-OOOHHHHH/rB:s1;d1;d2;s3;s4;s5;d5;s3s4;s6;s1;s2;s6;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.0006,.591,0;-1.466,2.2385,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;
Duplicates	ChEBI193964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193964.sdf