CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29704 (8779)

Formula C₇H₁₂O₆

MW 192.17

InChIKey JCZFNXYQGNLHDQ-UHFFFAOYNA-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 2

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 -3.7

logP -3.2347

PSA 118.22

MR 39.696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.38929

PM7_Total_Energy_ev -2793.87319

PM7_Electronic_Energy_ev -15321.42934

PM7_Dipole_Debye 4.10778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.612

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 194.94

PM7_COSMO_Volue_cubic_ang 210.98

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 10.612

PM7_Energy_Gap_ev 10.568

PM7_Global_Hardness_ev 5.284

PM7_Global_Softness_ev 0.18925056775170326

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.321

PM7_Electrophilicity_ev 2.6861831945495838

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone

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

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

InChI 1/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2

InChI_3D 1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1

AuxInfo 1/0/N:2,7,1,3,4,5,6,13,8,9,10,11,12/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s6;d1;s3;s4;s5;s6;s7;s2;s2;s3;s4;s5;s7;s7;s9;s10;s11;s12;s13;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-3.4578,.6979,0;-.8675,-1.4975,0;1.7237,.3022,0;.605,2.6473,0;-1.995,2.8513,0;-2.0807,1.9435,0;-4.4423,.5223,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1701,-.4702,0;.4922,.9174,0;-.5454,1.8953,0;-3.37,.2057,0;-3.5456,1.1902,0;2.0447,-.0811,0;1.0977,2.7322,0;-1.8249,3.3214,0;-2.5735,2.0284,0;-4.6124,.0522,0;

Duplicates ChEBI29704;ChEBI84187;ChEBI84361;ChEBI131717

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29704.sdf

Formula	C₇H₁₂O₆
MW	192.17
InChIKey	JCZFNXYQGNLHDQ-UHFFFAOYNA-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	2
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	-3.7
logP	-3.2347
PSA	118.22
MR	39.696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.38929
PM7_Total_Energy_ev	-2793.87319
PM7_Electronic_Energy_ev	-15321.42934
PM7_Dipole_Debye	4.10778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.612
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	194.94
PM7_COSMO_Volue_cubic_ang	210.98
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	10.612
PM7_Energy_Gap_ev	10.568
PM7_Global_Hardness_ev	5.284
PM7_Global_Softness_ev	0.18925056775170326
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.321
PM7_Electrophilicity_ev	2.6861831945495838
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone
SMILES	C1(=O)CC(C(C(C1O)O)O)(CO)O
Canonical_SMILES	OC[C@@]1(O)CC(=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2
InChI_3D	1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1
AuxInfo	1/0/N:2,7,1,3,4,5,6,13,8,9,10,11,12/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s6;d1;s3;s4;s5;s6;s7;s2;s2;s3;s4;s5;s7;s7;s9;s10;s11;s12;s13;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-3.4578,.6979,0;-.8675,-1.4975,0;1.7237,.3022,0;.605,2.6473,0;-1.995,2.8513,0;-2.0807,1.9435,0;-4.4423,.5223,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1701,-.4702,0;.4922,.9174,0;-.5454,1.8953,0;-3.37,.2057,0;-3.5456,1.1902,0;2.0447,-.0811,0;1.0977,2.7322,0;-1.8249,3.3214,0;-2.5735,2.0284,0;-4.6124,.0522,0;
Duplicates	ChEBI29704;ChEBI84187;ChEBI84361;ChEBI131717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29704.sdf