CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29751 (8796)

Formula C₇H₁₁O₆

MW 191.16

InChIKey AAWZDTNXLSGCEK-DNKFWSGUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.6

logP -2.3214

PSA 118.22

MR 40.106

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.97209

PM7_Total_Energy_ev -2783.18262

PM7_Electronic_Energy_ev -15112.87105

PM7_Dipole_Debye 6.67948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.435

PM7_LUMO_Energy_ev 5.341

PM7_COSMO_Area_square_ang 190.09

PM7_COSMO_Volue_cubic_ang 204.43

PM7_Electron_Affinity_ev -5.341

PM7_Ionization_Energy_ev 5.435

PM7_Energy_Gap_ev 10.776

PM7_Global_Hardness_ev 5.388

PM7_Global_Softness_ev 0.1855976243504083

PM7_Chemical_Potential_ev -0.047

PM7_Electronigativity_ev 0.047

PM7_Back_Donation_Energy_ev -1.347

PM7_Electrophilicity_ev 0.000204992576095026

OPENEYE_Name (3~{R},5~{R})-1,3,4,5-tetrahydroxycyclohexanecarboxylate

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

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

InChI 1/C7H12O6/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/fC7H11O6/q-1

InChI_3D 1S/C7H12O6/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-,4-,5-,7+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,10,11,12,8,9,13/E:(1,2)(3,4)(8,9)(11,12)/F:m/E:m/rA:24cCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s3;s1;d1;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s6;s10;s11;s12;s13;/rC:-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-2.112,3.1732,0;-.7873,4.2891,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;1.1275,3.3488,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;.9574,3.8189,0;

Duplicates ChEBI29751

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29751.sdf

Formula	C₇H₁₁O₆
MW	191.16
InChIKey	AAWZDTNXLSGCEK-DNKFWSGUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.6
logP	-2.3214
PSA	118.22
MR	40.106
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.97209
PM7_Total_Energy_ev	-2783.18262
PM7_Electronic_Energy_ev	-15112.87105
PM7_Dipole_Debye	6.67948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.435
PM7_LUMO_Energy_ev	5.341
PM7_COSMO_Area_square_ang	190.09
PM7_COSMO_Volue_cubic_ang	204.43
PM7_Electron_Affinity_ev	-5.341
PM7_Ionization_Energy_ev	5.435
PM7_Energy_Gap_ev	10.776
PM7_Global_Hardness_ev	5.388
PM7_Global_Softness_ev	0.1855976243504083
PM7_Chemical_Potential_ev	-0.047
PM7_Electronigativity_ev	0.047
PM7_Back_Donation_Energy_ev	-1.347
PM7_Electrophilicity_ev	0.000204992576095026
OPENEYE_Name	(3~{R},5~{R})-1,3,4,5-tetrahydroxycyclohexanecarboxylate
SMILES	C(=O)(C1(CC(C(C(C1)O)O)O)O)[O-]
Canonical_SMILES	O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O
InChI	1/C7H12O6/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/fC7H11O6/q-1
InChI_3D	1S/C7H12O6/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-,4-,5-,7+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,10,11,12,8,9,13/E:(1,2)(3,4)(8,9)(11,12)/F:m/E:m/rA:24cCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s3;s1;d1;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s6;s10;s11;s12;s13;/rC:-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-2.112,3.1732,0;-.7873,4.2891,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;1.1275,3.3488,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;.9574,3.8189,0;
Duplicates	ChEBI29751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29751.sdf