CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2179_s0 (485)

Formula C₆H₁₂O₅

MW 164.16

InChIKey SHZGCJCMOBCMKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -2.1938

PSA 90.15

MR 34.5742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.06021

PM7_Total_Energy_ev -2375.71736

PM7_Electronic_Energy_ev -12380.24131

PM7_Dipole_Debye 3.62235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev 1.167

PM7_COSMO_Area_square_ang 178.27

PM7_COSMO_Volue_cubic_ang 185.87

PM7_Electron_Affinity_ev -1.167

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 11.678

PM7_Global_Hardness_ev 5.839

PM7_Global_Softness_ev 0.17126220243192328

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.45975

PM7_Electrophilicity_ev 1.8691200548039049

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

SMILES C1(C(C(OC(C1O)O)C)O)O

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

InChI 1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3

InChI_3D 1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1

AuxInfo 1/0/N:6,4,2,1,3,5,9,8,10,11,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI2179_s0;ChEBI2181_s0;ChEBI27442;ChEBI27586;ChEBI27907;ChEBI42548;ChEBI42564;ChEBI42589;ChEBI42606;ChEBI62346_s0;ChEBI63151_s0;ChEBI63152;ChEBI145582;ChEBI145628;ChEBI145639;ChEBI152156;ChEBI153708;ChEBI155681

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2179_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2179_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2179_s0.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	SHZGCJCMOBCMKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-2.1938
PSA	90.15
MR	34.5742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.06021
PM7_Total_Energy_ev	-2375.71736
PM7_Electronic_Energy_ev	-12380.24131
PM7_Dipole_Debye	3.62235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	1.167
PM7_COSMO_Area_square_ang	178.27
PM7_COSMO_Volue_cubic_ang	185.87
PM7_Electron_Affinity_ev	-1.167
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	11.678
PM7_Global_Hardness_ev	5.839
PM7_Global_Softness_ev	0.17126220243192328
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.45975
PM7_Electrophilicity_ev	1.8691200548039049
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyltetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)C)O)O
Canonical_SMILES	O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
InChI_3D	1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1
AuxInfo	1/0/N:6,4,2,1,3,5,9,8,10,11,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI2179_s0;ChEBI2181_s0;ChEBI27442;ChEBI27586;ChEBI27907;ChEBI42548;ChEBI42564;ChEBI42589;ChEBI42606;ChEBI62346_s0;ChEBI63151_s0;ChEBI63152;ChEBI145582;ChEBI145628;ChEBI145639;ChEBI152156;ChEBI153708;ChEBI155681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2179_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2179_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2179_s0.sdf