CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188932_t1 (103210)

Formula C₆H₅O₅

MW 157.1

InChIKey ZQOBFWSCGWDURJ-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 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.3179

PSA 90.9

MR 34.2988

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.23166

PM7_Total_Energy_ev -2282.09895

PM7_Electronic_Energy_ev -10101.39619

PM7_Dipole_Debye 10.11827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.815

PM7_LUMO_Energy_ev 3.704

PM7_COSMO_Area_square_ang 164.99

PM7_COSMO_Volue_cubic_ang 158.41

PM7_Electron_Affinity_ev -3.704

PM7_Ionization_Energy_ev 4.815

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -0.5555

PM7_Electronigativity_ev 0.5555

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 0.03622259067965724

OPENEYE_Name 2-(3,5-dihydroxy-2-furyl)acetate

SMILES c1c(c(oc1O)CC(=O)[O-])O

Canonical_SMILES OC(=O)Cc1oc(cc1O)O

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

AuxInfo 1/1/N:1,6,2,5,4,3,11,7,9,8,10/E:(8,9)/F:m/E:m/rA:16nCCCCCCOOO-OOHHHHH/rB:s1;d1;;d2;s4s5;d4;s3;s4;s3s5;s2;s1;s6;s6;s8;s11;/rC:;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;1.3133,.9518,0;2.2648,1.2595,0;3.9585,.897,0;-1.2577,1.2604,0;3.4256,2.545,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;-1.6291,.9257,0;2.0856,-.7581,0;

Duplicates ChEBI188932_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t1.sdf

Formula	C₆H₅O₅
MW	157.1
InChIKey	ZQOBFWSCGWDURJ-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	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.3179
PSA	90.9
MR	34.2988
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.23166
PM7_Total_Energy_ev	-2282.09895
PM7_Electronic_Energy_ev	-10101.39619
PM7_Dipole_Debye	10.11827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.815
PM7_LUMO_Energy_ev	3.704
PM7_COSMO_Area_square_ang	164.99
PM7_COSMO_Volue_cubic_ang	158.41
PM7_Electron_Affinity_ev	-3.704
PM7_Ionization_Energy_ev	4.815
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-0.5555
PM7_Electronigativity_ev	0.5555
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	0.03622259067965724
OPENEYE_Name	2-(3,5-dihydroxy-2-furyl)acetate
SMILES	c1c(c(oc1O)CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cc1oc(cc1O)O
InChI	1/C6H6O5/c7-3-1-6(10)11-4(3)2-5(8)9/h1,7,10H,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/h1,7,10H,2H2,(H,8,9)
AuxInfo	1/1/N:1,6,2,5,4,3,11,7,9,8,10/E:(8,9)/F:m/E:m/rA:16nCCCCCCOOO-OOHHHHH/rB:s1;d1;;d2;s4s5;d4;s3;s4;s3s5;s2;s1;s6;s6;s8;s11;/rC:;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;1.3133,.9518,0;2.2648,1.2595,0;3.9585,.897,0;-1.2577,1.2604,0;3.4256,2.545,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;-1.6291,.9257,0;2.0856,-.7581,0;
Duplicates	ChEBI188932_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188932_t1.sdf