CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11449_t0 (4806)

Formula C₆H₇O₇

MW 191.12

InChIKey RXMWXENJQAINCC-CZZGEDFONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -3.0767

PSA 132.13

MR 36.6132

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.91593

PM7_Total_Energy_ev -2900.31005

PM7_Electronic_Energy_ev -14106.55822

PM7_Dipole_Debye 5.98251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.536

PM7_LUMO_Energy_ev 3.22

PM7_COSMO_Area_square_ang 192.1

PM7_COSMO_Volue_cubic_ang 199.69

PM7_Electron_Affinity_ev -3.22

PM7_Ionization_Energy_ev 5.536

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -1.158

PM7_Electronigativity_ev 1.158

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 0.15314801279122886

OPENEYE_Name (3~{S},4~{S})-3,4,6-trihydroxy-2,5-dioxo-hexanoate

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

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

InChI 1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/fC6H7O7/q-1

InChI_3D 1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1

AuxInfo 1/1/N:4,3,6,5,1,2,11,10,13,12,8,7,9/E:(12,13)/F:m/E:m/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:s1;;s3;s1;s3s5;s2;d1;d2;d3;s4;s5;s6;s4;s4;s5;s6;s11;s12;s13;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,4.3301,0;.366,1.366,0;-1.866,1.2321,0;-1.433,3.7141,0;-.567,3.2141,0;-.933,.616,0;-.567,1.9821,0;-.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates ChEBI11449_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t0.sdf

Formula	C₆H₇O₇
MW	191.12
InChIKey	RXMWXENJQAINCC-CZZGEDFONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-3.0767
PSA	132.13
MR	36.6132
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.91593
PM7_Total_Energy_ev	-2900.31005
PM7_Electronic_Energy_ev	-14106.55822
PM7_Dipole_Debye	5.98251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.536
PM7_LUMO_Energy_ev	3.22
PM7_COSMO_Area_square_ang	192.1
PM7_COSMO_Volue_cubic_ang	199.69
PM7_Electron_Affinity_ev	-3.22
PM7_Ionization_Energy_ev	5.536
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-1.158
PM7_Electronigativity_ev	1.158
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	0.15314801279122886
OPENEYE_Name	(3~{S},4~{S})-3,4,6-trihydroxy-2,5-dioxo-hexanoate
SMILES	C(=O)(C(=O)[O-])C(C(C(=O)CO)O)O
Canonical_SMILES	OCC(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O
InChI	1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/fC6H7O7/q-1
InChI_3D	1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1
AuxInfo	1/1/N:4,3,6,5,1,2,11,10,13,12,8,7,9/E:(12,13)/F:m/E:m/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:s1;;s3;s1;s3s5;s2;d1;d2;d3;s4;s5;s6;s4;s4;s5;s6;s11;s12;s13;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,4.3301,0;.366,1.366,0;-1.866,1.2321,0;-1.433,3.7141,0;-.567,3.2141,0;-.933,.616,0;-.567,1.9821,0;-.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	ChEBI11449_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t0.sdf