CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17886_t0 (6698)

Formula C₆H₉O₇

MW 193.13

InChIKey IZSRJDGCGRAUAR-LANPIGHBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP -3.2849

PSA 135.29

MR 37.575

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.46413

PM7_Total_Energy_ev -2927.98647

PM7_Electronic_Energy_ev -14619.16978

PM7_Dipole_Debye 9.36916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.474

PM7_LUMO_Energy_ev 2.613

PM7_COSMO_Area_square_ang 197.37

PM7_COSMO_Volue_cubic_ang 203.85

PM7_Electron_Affinity_ev -2.613

PM7_Ionization_Energy_ev 5.474

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -1.4305

PM7_Electronigativity_ev 1.4305

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 0.25303947693829604

OPENEYE_Name (2~{S},3~{R},4~{S})-2,3,4,6-tetrahydroxy-5-oxo-hexanoate

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

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

InChI 1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/fC6H9O7/q-1

InChI_3D 1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1

AuxInfo 1/1/N:3,1,4,6,5,2,10,8,11,13,12,7,9/E:(12,13)/F:m/E:m/rA:22cCCCCCCO-OOOOOOHHHHHHHHH/rB:;s1;s1;s2;s4s5;s2;d1;d2;s3;s4;s5;s6;s3;s3;s4;s5;s6;s10;s11;s12;s13;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;

Duplicates ChEBI17886_t0;ChEBI58143_t0;ChEBI59881_t0;ChEBI137108_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17886_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17886_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17886_t0.sdf

Formula	C₆H₉O₇
MW	193.13
InChIKey	IZSRJDGCGRAUAR-LANPIGHBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	-3.2849
PSA	135.29
MR	37.575
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.46413
PM7_Total_Energy_ev	-2927.98647
PM7_Electronic_Energy_ev	-14619.16978
PM7_Dipole_Debye	9.36916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.474
PM7_LUMO_Energy_ev	2.613
PM7_COSMO_Area_square_ang	197.37
PM7_COSMO_Volue_cubic_ang	203.85
PM7_Electron_Affinity_ev	-2.613
PM7_Ionization_Energy_ev	5.474
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-1.4305
PM7_Electronigativity_ev	1.4305
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	0.25303947693829604
OPENEYE_Name	(2~{S},3~{R},4~{S})-2,3,4,6-tetrahydroxy-5-oxo-hexanoate
SMILES	C(=O)(CO)C(C(C(C(=O)[O-])O)O)O
Canonical_SMILES	OCC(=O)[C@H]([C@H]([C@@H](C(=O)O)O)O)O
InChI	1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/fC6H9O7/q-1
InChI_3D	1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1
AuxInfo	1/1/N:3,1,4,6,5,2,10,8,11,13,12,7,9/E:(12,13)/F:m/E:m/rA:22cCCCCCCO-OOOOOOHHHHHHHHH/rB:;s1;s1;s2;s4s5;s2;d1;d2;s3;s4;s5;s6;s3;s3;s4;s5;s6;s10;s11;s12;s13;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;
Duplicates	ChEBI17886_t0;ChEBI58143_t0;ChEBI59881_t0;ChEBI137108_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17886_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17886_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17886_t0.sdf