CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17811 (6646)

Formula C₆H₁₀O₆

MW 178.14

InChIKey VYEGBDHSGHXOGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP -3.6264

PSA 118.22

MR 34.851

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.07794

PM7_Total_Energy_ev -2643.52914

PM7_Electronic_Energy_ev -13488.88668

PM7_Dipole_Debye 0.97813

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.708

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 181.45

PM7_COSMO_Volue_cubic_ang 190.68

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 10.708

PM7_Energy_Gap_ev 10.064

PM7_Global_Hardness_ev 5.032

PM7_Global_Softness_ev 0.1987281399046105

PM7_Chemical_Potential_ev -5.676

PM7_Electronigativity_ev 5.676

PM7_Back_Donation_Energy_ev -1.258

PM7_Electrophilicity_ev 3.2012098569157392

OPENEYE_Name (2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexanone

SMILES C1(=O)C(C(C(C(C1O)O)O)O)O

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

InChI 1/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H

InChI_3D 1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-

AuxInfo 1/0/N:6,4,5,2,3,1,12,10,11,8,9,7/E:(2,3)(4,5)(8,9)(10,11)/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;s2;s3;s4;s5;s6;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.2077,-.4429,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.6999,-.5306,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI17811;ChEBI50920;ChEBI81197

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17811.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	VYEGBDHSGHXOGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	-3.6264
PSA	118.22
MR	34.851
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.07794
PM7_Total_Energy_ev	-2643.52914
PM7_Electronic_Energy_ev	-13488.88668
PM7_Dipole_Debye	0.97813
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.708
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	181.45
PM7_COSMO_Volue_cubic_ang	190.68
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	10.708
PM7_Energy_Gap_ev	10.064
PM7_Global_Hardness_ev	5.032
PM7_Global_Softness_ev	0.1987281399046105
PM7_Chemical_Potential_ev	-5.676
PM7_Electronigativity_ev	5.676
PM7_Back_Donation_Energy_ev	-1.258
PM7_Electrophilicity_ev	3.2012098569157392
OPENEYE_Name	(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexanone
SMILES	C1(=O)C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(=O)[C@H]1O)O
InChI	1/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H
InChI_3D	1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-
AuxInfo	1/0/N:6,4,5,2,3,1,12,10,11,8,9,7/E:(2,3)(4,5)(8,9)(10,11)/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;s2;s3;s4;s5;s6;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.2077,-.4429,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.6999,-.5306,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI17811;ChEBI50920;ChEBI81197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17811.sdf