CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16622_t1 (5777)

Formula C₆H₉O₆

MW 177.13

InChIKey PUFOESYWCKBDGQ-DHWHWDSJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -1.773

PSA 118.22

MR 37.311

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.91152

PM7_Total_Energy_ev -2632.1381

PM7_Electronic_Energy_ev -12588.65832

PM7_Dipole_Debye 13.80179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.184

PM7_LUMO_Energy_ev 4.1

PM7_COSMO_Area_square_ang 191.13

PM7_COSMO_Volue_cubic_ang 192.36

PM7_Electron_Affinity_ev -4.1

PM7_Ionization_Energy_ev 5.184

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -0.542

PM7_Electronigativity_ev 0.542

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 0.03164196467040069

OPENEYE_Name (~{Z},4~{R},5~{R})-3,4,5,6-tetrahydroxyhex-2-enoate

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

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

InChI 1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h1,4,6-9,12H,2H2,(H,10,11)/p-1/fC6H9O6/q-1

InChI_3D 1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h1,4,6-9,12H,2H2,(H,10,11)/b3-1-/t4-,6+/m1/s1

AuxInfo 1/1/N:3,4,1,6,2,5,10,7,12,8,9,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCOOO-OOOHHHHHHHHH/rB:;w1s2;;s1;s4s5;s1;d2;s2;s4;s5;s6;s3;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;1.5,.866,0;1,0,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;-2,-3.4641,0;-1.366,-.366,0;-.134,-2.2321,0;1.25,-.433,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-2.5,-3.4641,0;-1.366,.134,0;-.134,-2.7321,0;

Duplicates ChEBI16622_t1;ChEBI57839_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t1.sdf

Formula	C₆H₉O₆
MW	177.13
InChIKey	PUFOESYWCKBDGQ-DHWHWDSJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-1.773
PSA	118.22
MR	37.311
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.91152
PM7_Total_Energy_ev	-2632.1381
PM7_Electronic_Energy_ev	-12588.65832
PM7_Dipole_Debye	13.80179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.184
PM7_LUMO_Energy_ev	4.1
PM7_COSMO_Area_square_ang	191.13
PM7_COSMO_Volue_cubic_ang	192.36
PM7_Electron_Affinity_ev	-4.1
PM7_Ionization_Energy_ev	5.184
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-0.542
PM7_Electronigativity_ev	0.542
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	0.03164196467040069
OPENEYE_Name	(~{Z},4~{R},5~{R})-3,4,5,6-tetrahydroxyhex-2-enoate
SMILES	C(=CC(=O)[O-])(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H](/C(=C/C(=O)O)/O)O)O
InChI	1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h1,4,6-9,12H,2H2,(H,10,11)/p-1/fC6H9O6/q-1
InChI_3D	1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h1,4,6-9,12H,2H2,(H,10,11)/b3-1-/t4-,6+/m1/s1
AuxInfo	1/1/N:3,4,1,6,2,5,10,7,12,8,9,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCOOO-OOOHHHHHHHHH/rB:;w1s2;;s1;s4s5;s1;d2;s2;s4;s5;s6;s3;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;1.5,.866,0;1,0,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;-2,-3.4641,0;-1.366,-.366,0;-.134,-2.2321,0;1.25,-.433,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-2.5,-3.4641,0;-1.366,.134,0;-.134,-2.7321,0;
Duplicates	ChEBI16622_t1;ChEBI57839_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16622_t1.sdf