CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15622_t0 (5032)

Formula C₆H₈O₇

MW 192.13

InChIKey GJQWCDSAOUMKSE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.85

logP -3.0767

PSA 132.13

MR 36.6132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.57636

PM7_Total_Energy_ev -2911.13607

PM7_Electronic_Energy_ev -14441.38674

PM7_Dipole_Debye 2.38974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.541

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 193.36

PM7_COSMO_Volue_cubic_ang 201.35

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 10.541

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -6.238

PM7_Electronigativity_ev 6.238

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 4.521571461770858

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

SMILES C(=O)(C(=O)C(C(CO)O)O)C(=O)O

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

InChI 1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/f/h12H

InChI_3D 1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1

AuxInfo 1/1/N:4,6,5,2,1,3,11,13,12,8,7,9,10/E:(12,13)/F:4,6,5,2,1,3,11,13,12,8,7,10,9/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:s1;s1;;s2;s4s5;d1;d2;d3;s3;s4;s5;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;1.5,-4.3301,0;-.866,-2.2321,0;1.366,-2.0981,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;-.25,2.1651,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-2.3481,0;

Duplicates ChEBI15622_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15622_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15622_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15622_t0.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	GJQWCDSAOUMKSE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.85
logP	-3.0767
PSA	132.13
MR	36.6132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.57636
PM7_Total_Energy_ev	-2911.13607
PM7_Electronic_Energy_ev	-14441.38674
PM7_Dipole_Debye	2.38974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.541
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	193.36
PM7_COSMO_Volue_cubic_ang	201.35
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	10.541
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-6.238
PM7_Electronigativity_ev	6.238
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	4.521571461770858
OPENEYE_Name	(4~{R},5~{S})-4,5,6-trihydroxy-2,3-dioxo-hexanoic acid
SMILES	C(=O)(C(=O)C(C(CO)O)O)C(=O)O
Canonical_SMILES	OC[C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O
InChI	1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/f/h12H
InChI_3D	1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1
AuxInfo	1/1/N:4,6,5,2,1,3,11,13,12,8,7,9,10/E:(12,13)/F:4,6,5,2,1,3,11,13,12,8,7,10,9/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:s1;s1;;s2;s4s5;d1;d2;d3;s3;s4;s5;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;1.5,-4.3301,0;-.866,-2.2321,0;1.366,-2.0981,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;-.25,2.1651,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-2.3481,0;
Duplicates	ChEBI15622_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15622_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15622_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15622_t0.sdf