CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16630_t0 (5781)

Formula C₇H₇O₅

MW 171.13

InChIKey SLWWJZMPHJJOPH-UFXCHAIANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -1.308

PSA 94.83

MR 37.4704

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.63153

PM7_Total_Energy_ev -2432.72861

PM7_Electronic_Energy_ev -11662.12966

PM7_Dipole_Debye 9.9027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.351

PM7_LUMO_Energy_ev 2.725

PM7_COSMO_Area_square_ang 179.34

PM7_COSMO_Volue_cubic_ang 185.02

PM7_Electron_Affinity_ev -2.725

PM7_Ionization_Energy_ev 5.351

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -1.313

PM7_Electronigativity_ev 1.313

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 0.21346817731550272

OPENEYE_Name (4~{S},5~{R})-4,5-dihydroxy-3-oxo-cyclohexene-1-carboxylate

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

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

InChI 1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/fC7H7O5/q-1

InChI_3D 1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

AuxInfo 1/1/N:1,5,2,3,7,6,4,9,12,11,8,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCCO-OOOOHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;s4;d3;d4;s6;s7;s1;s5;s5;s6;s7;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;-2.5995,.495,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI16630_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t0.sdf

Formula	C₇H₇O₅
MW	171.13
InChIKey	SLWWJZMPHJJOPH-UFXCHAIANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-1.308
PSA	94.83
MR	37.4704
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.63153
PM7_Total_Energy_ev	-2432.72861
PM7_Electronic_Energy_ev	-11662.12966
PM7_Dipole_Debye	9.9027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.351
PM7_LUMO_Energy_ev	2.725
PM7_COSMO_Area_square_ang	179.34
PM7_COSMO_Volue_cubic_ang	185.02
PM7_Electron_Affinity_ev	-2.725
PM7_Ionization_Energy_ev	5.351
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-1.313
PM7_Electronigativity_ev	1.313
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	0.21346817731550272
OPENEYE_Name	(4~{S},5~{R})-4,5-dihydroxy-3-oxo-cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1=O)O)O)C(=O)[O-]
Canonical_SMILES	O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O
InChI	1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/fC7H7O5/q-1
InChI_3D	1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
AuxInfo	1/1/N:1,5,2,3,7,6,4,9,12,11,8,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCCO-OOOOHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;s4;d3;d4;s6;s7;s1;s5;s5;s6;s7;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;-2.5995,.495,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI16630_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t0.sdf