CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3314_m1_s0 (1167)

Formula C₇H₁₃O₈

MW 225.17

InChIKey KWMLJOLKUYYJFJ-PXUADWSXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.18

logP -4.1322

PSA 158.68

MR 44.5056

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.27054

PM7_Total_Energy_ev -3400.20094

PM7_Electronic_Energy_ev -19161.08288

PM7_Dipole_Debye 9.76804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.4

PM7_LUMO_Energy_ev 4.518

PM7_COSMO_Area_square_ang 223.71

PM7_COSMO_Volue_cubic_ang 244.6

PM7_Electron_Affinity_ev -4.518

PM7_Ionization_Energy_ev 5.4

PM7_Energy_Gap_ev 9.918

PM7_Global_Hardness_ev 4.959

PM7_Global_Softness_ev 0.20165355918531963

PM7_Chemical_Potential_ev -0.441

PM7_Electronigativity_ev 0.441

PM7_Back_Donation_Energy_ev -1.23975

PM7_Electrophilicity_ev 0.019608892921960074

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2,3,4,5,6,7-hexahydroxyheptanoate

SMILES C(=O)(C(C(C(C(C(CO)O)O)O)O)O)[O-]

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

InChI 1/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/fC7H13O8/q-1

InChI_3D 1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3+,4+,5+,6-/m1/s1

AuxInfo 1/1/N:2,4,6,7,5,3,1,10,12,14,15,13,11,8,9/E:(14,15)/F:m/E:m/rA:28cCCCCCCCO-OOOOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-6.0622,0;.366,-1.366,0;-1.634,-4.8301,0;-1.866,-1.2321,0;-2.866,-2.9641,0;-.634,-3.0981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.933,-.616,0;-2.933,-4.0801,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-4,-6.0622,0;.799,-1.116,0;-1.634,-5.3301,0;-1.866,-.7321,0;-3.299,-3.2141,0;-.201,-2.8481,0;

Duplicates ChEBI3314_m1_s0;ChEBI3314_m2_s0;ChEBI59200_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3314_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3314_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3314_m1_s0.sdf

Formula	C₇H₁₃O₈
MW	225.17
InChIKey	KWMLJOLKUYYJFJ-PXUADWSXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.18
logP	-4.1322
PSA	158.68
MR	44.5056
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.27054
PM7_Total_Energy_ev	-3400.20094
PM7_Electronic_Energy_ev	-19161.08288
PM7_Dipole_Debye	9.76804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.4
PM7_LUMO_Energy_ev	4.518
PM7_COSMO_Area_square_ang	223.71
PM7_COSMO_Volue_cubic_ang	244.6
PM7_Electron_Affinity_ev	-4.518
PM7_Ionization_Energy_ev	5.4
PM7_Energy_Gap_ev	9.918
PM7_Global_Hardness_ev	4.959
PM7_Global_Softness_ev	0.20165355918531963
PM7_Chemical_Potential_ev	-0.441
PM7_Electronigativity_ev	0.441
PM7_Back_Donation_Energy_ev	-1.23975
PM7_Electrophilicity_ev	0.019608892921960074
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2,3,4,5,6,7-hexahydroxyheptanoate
SMILES	C(=O)(C(C(C(C(C(CO)O)O)O)O)O)[O-]
Canonical_SMILES	OC[C@H]([C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
InChI	1/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/fC7H13O8/q-1
InChI_3D	1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3+,4+,5+,6-/m1/s1
AuxInfo	1/1/N:2,4,6,7,5,3,1,10,12,14,15,13,11,8,9/E:(14,15)/F:m/E:m/rA:28cCCCCCCCO-OOOOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-6.0622,0;.366,-1.366,0;-1.634,-4.8301,0;-1.866,-1.2321,0;-2.866,-2.9641,0;-.634,-3.0981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.933,-.616,0;-2.933,-4.0801,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-4,-6.0622,0;.799,-1.116,0;-1.634,-5.3301,0;-1.866,-.7321,0;-3.299,-3.2141,0;-.201,-2.8481,0;
Duplicates	ChEBI3314_m1_s0;ChEBI3314_m2_s0;ChEBI59200_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3314_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3314_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3314_m1_s0.sdf