CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17521 (6437)

Formula C₇H₁₂O₆

MW 192.17

InChIKey AAWZDTNXLSGCEK-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP -2.3214

PSA 118.22

MR 40.106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.84072

PM7_Total_Energy_ev -2794.66555

PM7_Electronic_Energy_ev -15404.02679

PM7_Dipole_Debye 3.15626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.396

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 192.04

PM7_COSMO_Volue_cubic_ang 206.9

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 10.396

PM7_Energy_Gap_ev 10.254

PM7_Global_Hardness_ev 5.127

PM7_Global_Softness_ev 0.19504583577140627

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.28175

PM7_Electrophilicity_ev 2.7074664521162473

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

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)/f/h11H

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:2,3,4,5,6,1,7,10,11,12,9,8,13/E:(1,2)(3,4)(8,9)/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s3;d1;s1;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s6;s9;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;-.7873,4.2891,0;-2.112,3.1732,0;-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;-2.4341,3.5556,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;.9574,3.8189,0;

Duplicates ChEBI17521;ChEBI36124;ChEBI177632_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17521.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17521.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17521.sdf

Formula	C₇H₁₂O₆
MW	192.17
InChIKey	AAWZDTNXLSGCEK-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	-2.3214
PSA	118.22
MR	40.106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.84072
PM7_Total_Energy_ev	-2794.66555
PM7_Electronic_Energy_ev	-15404.02679
PM7_Dipole_Debye	3.15626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.396
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	192.04
PM7_COSMO_Volue_cubic_ang	206.9
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	10.396
PM7_Energy_Gap_ev	10.254
PM7_Global_Hardness_ev	5.127
PM7_Global_Softness_ev	0.19504583577140627
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.28175
PM7_Electrophilicity_ev	2.7074664521162473
OPENEYE_Name	(3~{R},5~{R})-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
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)/f/h11H
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:2,3,4,5,6,1,7,10,11,12,9,8,13/E:(1,2)(3,4)(8,9)/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s3;d1;s1;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s6;s9;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;-.7873,4.2891,0;-2.112,3.1732,0;-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;-2.4341,3.5556,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;.9574,3.8189,0;
Duplicates	ChEBI17521;ChEBI36124;ChEBI177632_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17521.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17521.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17521.sdf