CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12952 (4849)

Formula C₆H₉O₇

MW 193.13

InChIKey IAJILQKETJEXLJ-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 4

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 -1.94

logP -3.2865

PSA 135.29

MR 37.575

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.16496

PM7_Total_Energy_ev -2927.82111

PM7_Electronic_Energy_ev -14981.70661

PM7_Dipole_Debye 6.52218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.737

PM7_LUMO_Energy_ev 2.981

PM7_COSMO_Area_square_ang 189.3

PM7_COSMO_Volue_cubic_ang 200.94

PM7_Electron_Affinity_ev -2.981

PM7_Ionization_Energy_ev 5.737

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -1.378

PM7_Electronigativity_ev 1.378

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 0.21781188345950905

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

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

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

InChI 1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(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/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

AuxInfo 1/1/N:1,3,5,6,4,2,8,10,12,13,11,7,9/E:(12,13)/F:m/E:m/rA:22cCCCCCCO-OOOOOOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s2;d1;d2;s3;s4;s5;s6;s1;s3;s4;s5;s6;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;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI12952;ChEBI17426_t1;ChEBI17886_t1;ChEBI21099_t1;ChEBI21338;ChEBI30624;ChEBI32144_m2;ChEBI33817;ChEBI47950_t1;ChEBI58143_t1;ChEBI59881_t1;ChEBI137108_t1;ChEBI137932_t1;ChEBI142686;ChEBI180368_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12952.sdf

Formula	C₆H₉O₇
MW	193.13
InChIKey	IAJILQKETJEXLJ-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	4
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	-1.94
logP	-3.2865
PSA	135.29
MR	37.575
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.16496
PM7_Total_Energy_ev	-2927.82111
PM7_Electronic_Energy_ev	-14981.70661
PM7_Dipole_Debye	6.52218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.737
PM7_LUMO_Energy_ev	2.981
PM7_COSMO_Area_square_ang	189.3
PM7_COSMO_Volue_cubic_ang	200.94
PM7_Electron_Affinity_ev	-2.981
PM7_Ionization_Energy_ev	5.737
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-1.378
PM7_Electronigativity_ev	1.378
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	0.21781188345950905
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexanoate
SMILES	C(=O)C(C(C(C(C(=O)[O-])O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O
InChI	1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(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/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
AuxInfo	1/1/N:1,3,5,6,4,2,8,10,12,13,11,7,9/E:(12,13)/F:m/E:m/rA:22cCCCCCCO-OOOOOOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s2;d1;d2;s3;s4;s5;s6;s1;s3;s4;s5;s6;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;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI12952;ChEBI17426_t1;ChEBI17886_t1;ChEBI21099_t1;ChEBI21338;ChEBI30624;ChEBI32144_m2;ChEBI33817;ChEBI47950_t1;ChEBI58143_t1;ChEBI59881_t1;ChEBI137108_t1;ChEBI137932_t1;ChEBI142686;ChEBI180368_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12952.sdf