CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32364 (10265)

Formula C₇H₉O₆

MW 189.14

InChIKey WVMWZWGZRAXUBK-OCKQYFLQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP -2.1132

PSA 115.06

MR 39.1442

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.10104

PM7_Total_Energy_ev -2755.85687

PM7_Electronic_Energy_ev -14292.84603

PM7_Dipole_Debye 7.11712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.48

PM7_LUMO_Energy_ev 3.238

PM7_COSMO_Area_square_ang 189.57

PM7_COSMO_Volue_cubic_ang 200.5

PM7_Electron_Affinity_ev -3.238

PM7_Ionization_Energy_ev 5.48

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -1.121

PM7_Electronigativity_ev 1.121

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 0.14414326680431291

OPENEYE_Name (1~{R},3~{R},4~{S})-1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylate

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

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

InChI 1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/fC7H9O6/q-1

InChI_3D 1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

AuxInfo 1/1/N:4,3,6,1,5,2,7,12,9,11,8,10,13/E:(11,12)/F:m/E:m/rA:22cCCCCCCCO-OOOOOHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s2;d1;d2;s5;s6;s7;s3;s3;s4;s4;s5;s6;s11;s12;s13;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-3.798,-.2424,0;-.8675,-1.4975,0;-4.1021,1.4627,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;

Duplicates ChEBI32364

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32364.sdf

Formula	C₇H₉O₆
MW	189.14
InChIKey	WVMWZWGZRAXUBK-OCKQYFLQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	-2.1132
PSA	115.06
MR	39.1442
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.10104
PM7_Total_Energy_ev	-2755.85687
PM7_Electronic_Energy_ev	-14292.84603
PM7_Dipole_Debye	7.11712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.48
PM7_LUMO_Energy_ev	3.238
PM7_COSMO_Area_square_ang	189.57
PM7_COSMO_Volue_cubic_ang	200.5
PM7_Electron_Affinity_ev	-3.238
PM7_Ionization_Energy_ev	5.48
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-1.121
PM7_Electronigativity_ev	1.121
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	0.14414326680431291
OPENEYE_Name	(1~{R},3~{R},4~{S})-1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylate
SMILES	C1(=O)CC(CC(C1O)O)(C(=O)[O-])O
Canonical_SMILES	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O
InChI	1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/fC7H9O6/q-1
InChI_3D	1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
AuxInfo	1/1/N:4,3,6,1,5,2,7,12,9,11,8,10,13/E:(11,12)/F:m/E:m/rA:22cCCCCCCCO-OOOOOHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s2;d1;d2;s5;s6;s7;s3;s3;s4;s4;s5;s6;s11;s12;s13;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-3.798,-.2424,0;-.8675,-1.4975,0;-4.1021,1.4627,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;
Duplicates	ChEBI32364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32364.sdf