CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11449_t1 (4807)

Formula C₆H₇O₇

MW 191.12

InChIKey LQMHLDPWYHLSNB-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 1

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP -1.6791

PSA 135.29

MR 37.921

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.79594

PM7_Total_Energy_ev -2900.1577

PM7_Electronic_Energy_ev -14114.31433

PM7_Dipole_Debye 4.99311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.817

PM7_LUMO_Energy_ev 3.29

PM7_COSMO_Area_square_ang 192.09

PM7_COSMO_Volue_cubic_ang 198.4

PM7_Electron_Affinity_ev -3.29

PM7_Ionization_Energy_ev 5.817

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -1.2635

PM7_Electronigativity_ev 1.2635

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 0.17529727132974635

OPENEYE_Name (~{Z},5~{S})-2,3,5,6-tetrahydroxy-4-oxo-hex-2-enoate

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

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

InChI 1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2,7-8,10-11H,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/h2,7-8,10-11H,1H2,(H,12,13)/b5-4-/t2-/m0/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:20cCCCCCCOOO-OOOOHHHHHHH/rB:s1;;s3;w1;s3s5;d2;s1;s2;s3;s4;s5;d6;s3;s4;s4;s8;s10;s11;s12;/rC:;-.5,-.866,0;1,1.7321,0;.5,2.5981,0;1,0,0;1.5,.866,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;1.866,2.2321,0;0,3.4641,0;1.5,-.866,0;2.5,.866,0;.567,1.4821,0;.067,2.3481,0;.933,2.8481,0;-1,.866,0;2.299,1.9821,0;-.5,3.4641,0;1.25,-1.299,0;

Duplicates ChEBI11449_t1;ChEBI15622_t1;ChEBI18281_t1;ChEBI57441_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t1.sdf

Formula	C₆H₇O₇
MW	191.12
InChIKey	LQMHLDPWYHLSNB-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	1
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	-1.6791
PSA	135.29
MR	37.921
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.79594
PM7_Total_Energy_ev	-2900.1577
PM7_Electronic_Energy_ev	-14114.31433
PM7_Dipole_Debye	4.99311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.817
PM7_LUMO_Energy_ev	3.29
PM7_COSMO_Area_square_ang	192.09
PM7_COSMO_Volue_cubic_ang	198.4
PM7_Electron_Affinity_ev	-3.29
PM7_Ionization_Energy_ev	5.817
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-1.2635
PM7_Electronigativity_ev	1.2635
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	0.17529727132974635
OPENEYE_Name	(~{Z},5~{S})-2,3,5,6-tetrahydroxy-4-oxo-hex-2-enoate
SMILES	C(=C(C(=O)C(CO)O)O)(C(=O)[O-])O
Canonical_SMILES	OC[C@@H](C(=O)/C(=C(C(=O)O)/O)/O)O
InChI	1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2,7-8,10-11H,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/h2,7-8,10-11H,1H2,(H,12,13)/b5-4-/t2-/m0/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:20cCCCCCCOOO-OOOOHHHHHHH/rB:s1;;s3;w1;s3s5;d2;s1;s2;s3;s4;s5;d6;s3;s4;s4;s8;s10;s11;s12;/rC:;-.5,-.866,0;1,1.7321,0;.5,2.5981,0;1,0,0;1.5,.866,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;1.866,2.2321,0;0,3.4641,0;1.5,-.866,0;2.5,.866,0;.567,1.4821,0;.067,2.3481,0;.933,2.8481,0;-1,.866,0;2.299,1.9821,0;-.5,3.4641,0;1.25,-1.299,0;
Duplicates	ChEBI11449_t1;ChEBI15622_t1;ChEBI18281_t1;ChEBI57441_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11449_t1.sdf