CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3309_m1 (1164)

Formula C₆H₁₁O₇

MW 195.15

InChIKey RGHNJXZEOKUKBD-AAKHHYDDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -3.4931

PSA 138.45

MR 38.5368

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.10171

PM7_Total_Energy_ev -2955.15957

PM7_Electronic_Energy_ev -15422.86061

PM7_Dipole_Debye 6.4562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.61

PM7_LUMO_Energy_ev 4.958

PM7_COSMO_Area_square_ang 198.33

PM7_COSMO_Volue_cubic_ang 209.14

PM7_Electron_Affinity_ev -4.958

PM7_Ionization_Energy_ev 5.61

PM7_Energy_Gap_ev 10.568

PM7_Global_Hardness_ev 5.284

PM7_Global_Softness_ev 0.18925056775170326

PM7_Chemical_Potential_ev -0.326

PM7_Electronigativity_ev 0.326

PM7_Back_Donation_Energy_ev -1.321

PM7_Electrophilicity_ev 0.010056396669190008

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

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

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

InChI 1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/fC6H11O7/q-1

InChI_3D 1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

AuxInfo 1/1/N:2,4,6,5,3,1,9,11,13,12,10,7,8/E:(12,13)/F:m/E:m/rA:24cCCCCCCO-OOOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;s2;s3;s4;s5;s6;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI3309_m1;ChEBI3309_m3;ChEBI12931;ChEBI13115;ChEBI17360;ChEBI17767;ChEBI17796;ChEBI18391;ChEBI29708_m1;ChEBI29708_m3;ChEBI31431_m1;ChEBI31431_m2;ChEBI31608_m1;ChEBI31608_m2;ChEBI32032_m1;ChEBI34762_m1;ChEBI34762_m3;ChEBI34762_m4;ChEBI53071;ChEBI84997_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3309_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3309_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3309_m1.sdf

Formula	C₆H₁₁O₇
MW	195.15
InChIKey	RGHNJXZEOKUKBD-AAKHHYDDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-3.4931
PSA	138.45
MR	38.5368
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.10171
PM7_Total_Energy_ev	-2955.15957
PM7_Electronic_Energy_ev	-15422.86061
PM7_Dipole_Debye	6.4562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.61
PM7_LUMO_Energy_ev	4.958
PM7_COSMO_Area_square_ang	198.33
PM7_COSMO_Volue_cubic_ang	209.14
PM7_Electron_Affinity_ev	-4.958
PM7_Ionization_Energy_ev	5.61
PM7_Energy_Gap_ev	10.568
PM7_Global_Hardness_ev	5.284
PM7_Global_Softness_ev	0.18925056775170326
PM7_Chemical_Potential_ev	-0.326
PM7_Electronigativity_ev	0.326
PM7_Back_Donation_Energy_ev	-1.321
PM7_Electrophilicity_ev	0.010056396669190008
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexanoate
SMILES	C(=O)(C(C(C(C(CO)O)O)O)O)[O-]
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
InChI	1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/fC6H11O7/q-1
InChI_3D	1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
AuxInfo	1/1/N:2,4,6,5,3,1,9,11,13,12,10,7,8/E:(12,13)/F:m/E:m/rA:24cCCCCCCO-OOOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;s2;s3;s4;s5;s6;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI3309_m1;ChEBI3309_m3;ChEBI12931;ChEBI13115;ChEBI17360;ChEBI17767;ChEBI17796;ChEBI18391;ChEBI29708_m1;ChEBI29708_m3;ChEBI31431_m1;ChEBI31431_m2;ChEBI31608_m1;ChEBI31608_m2;ChEBI32032_m1;ChEBI34762_m1;ChEBI34762_m3;ChEBI34762_m4;ChEBI53071;ChEBI84997_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3309_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3309_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3309_m1.sdf