CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16278_s0_t1 (5519)

Formula C₆H₆O₆

MW 174.11

InChIKey RDENHXOKDOEZBX-NZIXVENENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.2634

PSA 115.06

MR 37.1692

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.4196

PM7_Total_Energy_ev -2591.67193

PM7_Electronic_Energy_ev -11495.70127

PM7_Dipole_Debye 5.36967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.986

PM7_LUMO_Energy_ev 7.436

PM7_COSMO_Area_square_ang 188.31

PM7_COSMO_Volue_cubic_ang 184.83

PM7_Electron_Affinity_ev -7.436

PM7_Ionization_Energy_ev 1.986

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev 2.725

PM7_Electronigativity_ev -2.725

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 0.7881155805561452

OPENEYE_Name (~{E})-2,3-dihydroxyhex-2-enedioate

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

Canonical_SMILES OC(=O)CC/C(=C(/C(=O)O)O)/O

InChI 1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h7,10H,1-2H2,(H,8,9)(H,11,12)/p-2/fC6H6O6/q-2

InChI_3D 1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h7,10H,1-2H2,(H,8,9)(H,11,12)/b5-3+

AuxInfo 1/1/N:4,5,1,2,6,3,7,8,10,12,9,11/E:(8,9)(11,12)/F:m/E:m/rA:18nCCCCCCOOOO-O-OHHHHHH/rB:;;s1;s2s4;w1s3;s1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s7;s12;/rC:;-1.5,-2.5981,0;1.5,.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-2.5981,0;2.5,.866,0;-1,-3.4641,0;1,1.7321,0;1.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;1.25,-1.299,0;

Duplicates ChEBI16278_s0_t1;ChEBI57712_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t1.sdf

Formula	C₆H₆O₆
MW	174.11
InChIKey	RDENHXOKDOEZBX-NZIXVENENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.2634
PSA	115.06
MR	37.1692
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.4196
PM7_Total_Energy_ev	-2591.67193
PM7_Electronic_Energy_ev	-11495.70127
PM7_Dipole_Debye	5.36967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.986
PM7_LUMO_Energy_ev	7.436
PM7_COSMO_Area_square_ang	188.31
PM7_COSMO_Volue_cubic_ang	184.83
PM7_Electron_Affinity_ev	-7.436
PM7_Ionization_Energy_ev	1.986
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	2.725
PM7_Electronigativity_ev	-2.725
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	0.7881155805561452
OPENEYE_Name	(~{E})-2,3-dihydroxyhex-2-enedioate
SMILES	C(=C(C(=O)[O-])O)(CCC(=O)[O-])O
Canonical_SMILES	OC(=O)CC/C(=C(/C(=O)O)O)/O
InChI	1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h7,10H,1-2H2,(H,8,9)(H,11,12)/p-2/fC6H6O6/q-2
InChI_3D	1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h7,10H,1-2H2,(H,8,9)(H,11,12)/b5-3+
AuxInfo	1/1/N:4,5,1,2,6,3,7,8,10,12,9,11/E:(8,9)(11,12)/F:m/E:m/rA:18nCCCCCCOOOO-O-OHHHHHH/rB:;;s1;s2s4;w1s3;s1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s7;s12;/rC:;-1.5,-2.5981,0;1.5,.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-2.5981,0;2.5,.866,0;-1,-3.4641,0;1,1.7321,0;1.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;1.25,-1.299,0;
Duplicates	ChEBI16278_s0_t1;ChEBI57712_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t1.sdf