CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36208 (11762)

Formula C₇H₉O₅

MW 173.15

InChIKey JXOHGGNKMLTUBP-ICQUDMJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -1.5162

PSA 97.99

MR 38.4322

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.40451

PM7_Total_Energy_ev -2459.69266

PM7_Electronic_Energy_ev -12298.91236

PM7_Dipole_Debye 11.75541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.944

PM7_LUMO_Energy_ev 4.281

PM7_COSMO_Area_square_ang 182.48

PM7_COSMO_Volue_cubic_ang 190.71

PM7_Electron_Affinity_ev -4.281

PM7_Ionization_Energy_ev 4.944

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -0.3315

PM7_Electronigativity_ev 0.3315

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 0.011912439024390244

OPENEYE_Name (3~{R},4~{S},5~{R})-3,4,5-trihydroxycyclohexene-1-carboxylate

SMILES C1=C(CC(C(C1O)O)O)C(=O)[O-]

Canonical_SMILES O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O

InChI 1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/fC7H9O5/q-1

InChI_3D 1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

AuxInfo 1/1/N:1,4,2,5,6,7,3,10,11,12,8,9/E:(11,12)/F:m/E:m/rA:21cCCCCCCCO-OOOOHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;s3;d3;s5;s6;s7;s1;s4;s4;s5;s6;s7;s10;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI36208

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36208.sdf

Formula	C₇H₉O₅
MW	173.15
InChIKey	JXOHGGNKMLTUBP-ICQUDMJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-1.5162
PSA	97.99
MR	38.4322
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.40451
PM7_Total_Energy_ev	-2459.69266
PM7_Electronic_Energy_ev	-12298.91236
PM7_Dipole_Debye	11.75541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.944
PM7_LUMO_Energy_ev	4.281
PM7_COSMO_Area_square_ang	182.48
PM7_COSMO_Volue_cubic_ang	190.71
PM7_Electron_Affinity_ev	-4.281
PM7_Ionization_Energy_ev	4.944
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-0.3315
PM7_Electronigativity_ev	0.3315
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	0.011912439024390244
OPENEYE_Name	(3~{R},4~{S},5~{R})-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1O)O)O)C(=O)[O-]
Canonical_SMILES	O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O
InChI	1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/fC7H9O5/q-1
InChI_3D	1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
AuxInfo	1/1/N:1,4,2,5,6,7,3,10,11,12,8,9/E:(11,12)/F:m/E:m/rA:21cCCCCCCCO-OOOOHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;s3;d3;s5;s6;s7;s1;s4;s4;s5;s6;s7;s10;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI36208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36208.sdf