CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192870 (106376)

Formula C₇H₁₄O₆

MW 194.18

InChIKey QWJKEQVWXSYDJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -2.5673

PSA 99.38

MR 40.4662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.1512

PM7_Total_Energy_ev -2820.48531

PM7_Electronic_Energy_ev -15694.36724

PM7_Dipole_Debye 1.58589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev 1.134

PM7_COSMO_Area_square_ang 208.64

PM7_COSMO_Volue_cubic_ang 218.87

PM7_Electron_Affinity_ev -1.134

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 11.155

PM7_Global_Hardness_ev 5.5775

PM7_Global_Softness_ev 0.17929179740026893

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -1.394375

PM7_Electrophilicity_ev 1.77003068130883

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

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

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

InChI 1/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3

InChI_3D 1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1

AuxInfo 1/0/N:6,7,4,2,1,3,5,10,9,11,12,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s4s5;s1;s2;s3;s5;s6s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9046,4.3177,0;-1.2132,2.441,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.5589,3.3794,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.4355,4.4906,0;-2.3738,4.1449,0;-2.0775,4.7869,0;-.744,2.6139,0;-1.6824,2.2682,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI192870

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192870.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	QWJKEQVWXSYDJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-2.5673
PSA	99.38
MR	40.4662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.1512
PM7_Total_Energy_ev	-2820.48531
PM7_Electronic_Energy_ev	-15694.36724
PM7_Dipole_Debye	1.58589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	1.134
PM7_COSMO_Area_square_ang	208.64
PM7_COSMO_Volue_cubic_ang	218.87
PM7_Electron_Affinity_ev	-1.134
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	11.155
PM7_Global_Hardness_ev	5.5775
PM7_Global_Softness_ev	0.17929179740026893
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-1.394375
PM7_Electrophilicity_ev	1.77003068130883
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(methoxymethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)COC)O)O
Canonical_SMILES	COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3
InChI_3D	1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
AuxInfo	1/0/N:6,7,4,2,1,3,5,10,9,11,12,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s4s5;s1;s2;s3;s5;s6s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9046,4.3177,0;-1.2132,2.441,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.5589,3.3794,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.4355,4.4906,0;-2.3738,4.1449,0;-2.0775,4.7869,0;-.744,2.6139,0;-1.6824,2.2682,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI192870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192870.sdf