CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16813 (5919)

Formula C₆H₁₄O₆

MW 182.17

InChIKey FBPFZTCFMRRESA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.21

logP -3.5854

PSA 121.38

MR 37.9268

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.51863

PM7_Total_Energy_ev -2698.081

PM7_Electronic_Energy_ev -14065.55365

PM7_Dipole_Debye 0.02245

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -10.444

PM7_LUMO_Energy_ev 1.907

PM7_COSMO_Area_square_ang 204.33

PM7_COSMO_Volue_cubic_ang 210.65

PM7_Electron_Affinity_ev -1.907

PM7_Ionization_Energy_ev 10.444

PM7_Energy_Gap_ev 12.351

PM7_Global_Hardness_ev 6.1755

PM7_Global_Softness_ev 0.16193020808031738

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -1.543875

PM7_Electrophilicity_ev 1.4751916646425391

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-hexane-1,2,3,4,5,6-hexol

SMILES C(C(C(C(C(CO)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O

InChI 1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2

InChI_3D 1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,0,0;6,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1.25,-.433,0;6.25,.433,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;

Duplicates ChEBI16813;ChEBI16899;ChEBI17459;ChEBI17924;ChEBI18202;ChEBI28789;ChEBI38030;ChEBI87978;ChEBI125392_s0;ChEBI134311;ChEBI138264;ChEBI181263;ChEBI181312_s0;ChEBI192698

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16813.sdf

Formula	C₆H₁₄O₆
MW	182.17
InChIKey	FBPFZTCFMRRESA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.21
logP	-3.5854
PSA	121.38
MR	37.9268
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.51863
PM7_Total_Energy_ev	-2698.081
PM7_Electronic_Energy_ev	-14065.55365
PM7_Dipole_Debye	0.02245
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-10.444
PM7_LUMO_Energy_ev	1.907
PM7_COSMO_Area_square_ang	204.33
PM7_COSMO_Volue_cubic_ang	210.65
PM7_Electron_Affinity_ev	-1.907
PM7_Ionization_Energy_ev	10.444
PM7_Energy_Gap_ev	12.351
PM7_Global_Hardness_ev	6.1755
PM7_Global_Softness_ev	0.16193020808031738
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-1.543875
PM7_Electrophilicity_ev	1.4751916646425391
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-hexane-1,2,3,4,5,6-hexol
SMILES	C(C(C(C(C(CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O
InChI	1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
InChI_3D	1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,0,0;6,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1.25,-.433,0;6.25,.433,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;
Duplicates	ChEBI16813;ChEBI16899;ChEBI17459;ChEBI17924;ChEBI18202;ChEBI28789;ChEBI38030;ChEBI87978;ChEBI125392_s0;ChEBI134311;ChEBI138264;ChEBI181263;ChEBI181312_s0;ChEBI192698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16813.sdf