CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30997 (9038)

Formula C₆H₁₀O₅

MW 162.14

InChIKey TWNIBLMWSKIRAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -2.1758

PSA 79.15

MR 32.3834

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.60211

PM7_Total_Energy_ev -2348.05861

PM7_Electronic_Energy_ev -12003.15922

PM7_Dipole_Debye 2.81035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.518

PM7_LUMO_Energy_ev 1.27

PM7_COSMO_Area_square_ang 167.47

PM7_COSMO_Volue_cubic_ang 173.03

PM7_Electron_Affinity_ev -1.27

PM7_Ionization_Energy_ev 10.518

PM7_Energy_Gap_ev 11.788

PM7_Global_Hardness_ev 5.894

PM7_Global_Softness_ev 0.16966406515100102

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -1.4735

PM7_Electrophilicity_ev 1.8138255853410248

OPENEYE_Name (1~{R},2~{S},3~{S},4~{R},5~{R})-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

SMILES C1C2C(C(C(C(O1)O2)O)O)O

Canonical_SMILES O[C@H]1[C@H](O)[C@H]2CO[C@@H]([C@@H]1O)O2

InChI 1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2

InChI_3D 1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,11,7,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s6;s2s6;s3;s4;s5;s1;s1;s2;s3;s4;s5;s6;s9;s10;s11;/rC:-2.4504,.51,0;-1.5056,.8716,0;-.5,.8716,0;;-.5,-.866,0;-1.5056,-.866,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.6727,1.8566,0;1.3427,1.1224,0;1.1445,-1.4646,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-.0298,1.0417,0;.3827,-.3218,0;-.5868,-1.3584,0;-1.598,-1.3574,0;-.2894,2.1776,0;1.8122,.9505,0;1.2313,-1.957,0;

Duplicates ChEBI30997

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30997.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	TWNIBLMWSKIRAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-2.1758
PSA	79.15
MR	32.3834
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.60211
PM7_Total_Energy_ev	-2348.05861
PM7_Electronic_Energy_ev	-12003.15922
PM7_Dipole_Debye	2.81035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.518
PM7_LUMO_Energy_ev	1.27
PM7_COSMO_Area_square_ang	167.47
PM7_COSMO_Volue_cubic_ang	173.03
PM7_Electron_Affinity_ev	-1.27
PM7_Ionization_Energy_ev	10.518
PM7_Energy_Gap_ev	11.788
PM7_Global_Hardness_ev	5.894
PM7_Global_Softness_ev	0.16966406515100102
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-1.4735
PM7_Electrophilicity_ev	1.8138255853410248
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},5~{R})-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES	C1C2C(C(C(C(O1)O2)O)O)O
Canonical_SMILES	O[C@H]1[C@H](O)[C@H]2CO[C@@H]([C@@H]1O)O2
InChI	1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2
InChI_3D	1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,11,7,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s6;s2s6;s3;s4;s5;s1;s1;s2;s3;s4;s5;s6;s9;s10;s11;/rC:-2.4504,.51,0;-1.5056,.8716,0;-.5,.8716,0;;-.5,-.866,0;-1.5056,-.866,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.6727,1.8566,0;1.3427,1.1224,0;1.1445,-1.4646,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-.0298,1.0417,0;.3827,-.3218,0;-.5868,-1.3584,0;-1.598,-1.3574,0;-.2894,2.1776,0;1.8122,.9505,0;1.2313,-1.957,0;
Duplicates	ChEBI30997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30997.sdf