CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18281_t0 (6929)

Formula C₆H₈O₇

MW 192.13

InChIKey RXMWXENJQAINCC-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 -2.74

logP -3.0767

PSA 132.13

MR 36.6132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.18534

PM7_Total_Energy_ev -2911.64653

PM7_Electronic_Energy_ev -14324.91312

PM7_Dipole_Debye 2.16224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.773

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 195.92

PM7_COSMO_Volue_cubic_ang 203.27

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 10.773

PM7_Energy_Gap_ev 9.389

PM7_Global_Hardness_ev 4.6945

PM7_Global_Softness_ev 0.2130152305889871

PM7_Chemical_Potential_ev -6.0785

PM7_Electronigativity_ev 6.0785

PM7_Back_Donation_Energy_ev -1.173625

PM7_Electrophilicity_ev 3.9352606507615295

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

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)/f/h12H

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:4,3,6,5,1,2,11,9,13,12,7,8,10/E:(12,13)/F:4,3,6,5,1,2,11,9,13,12,7,10,8/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:s1;;s3;s1;s3s5;d1;d2;d3;s2;s4;s5;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-2.5,2.5981,0;0,-1.7321,0;-.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;-.25,-2.1651,0;-.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates ChEBI18281_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18281_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18281_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18281_t0.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	RXMWXENJQAINCC-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	-2.74
logP	-3.0767
PSA	132.13
MR	36.6132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.18534
PM7_Total_Energy_ev	-2911.64653
PM7_Electronic_Energy_ev	-14324.91312
PM7_Dipole_Debye	2.16224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.773
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	195.92
PM7_COSMO_Volue_cubic_ang	203.27
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	10.773
PM7_Energy_Gap_ev	9.389
PM7_Global_Hardness_ev	4.6945
PM7_Global_Softness_ev	0.2130152305889871
PM7_Chemical_Potential_ev	-6.0785
PM7_Electronigativity_ev	6.0785
PM7_Back_Donation_Energy_ev	-1.173625
PM7_Electrophilicity_ev	3.9352606507615295
OPENEYE_Name	(3~{S},4~{S})-3,4,6-trihydroxy-2,5-dioxo-hexanoic acid
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)/f/h12H
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:4,3,6,5,1,2,11,9,13,12,7,8,10/E:(12,13)/F:4,3,6,5,1,2,11,9,13,12,7,10,8/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:s1;;s3;s1;s3s5;d1;d2;d3;s2;s4;s5;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-2.5,2.5981,0;0,-1.7321,0;-.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;-.25,-2.1651,0;-.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	ChEBI18281_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18281_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18281_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18281_t0.sdf