CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189412_s0 (103645)

Formula C₆H₇O₇

MW 191.12

InChIKey ZNJUNWARRIXWAA-CZZGEDFONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -2.9193

PSA 124.29

MR 35.4222

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.89271

PM7_Total_Energy_ev -2900.8264

PM7_Electronic_Energy_ev -14650.82059

PM7_Dipole_Debye 9.09237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.994

PM7_LUMO_Energy_ev 4.023

PM7_COSMO_Area_square_ang 184.17

PM7_COSMO_Volue_cubic_ang 190.02

PM7_Electron_Affinity_ev -4.023

PM7_Ionization_Energy_ev 5.994

PM7_Energy_Gap_ev 10.017

PM7_Global_Hardness_ev 5.0085

PM7_Global_Softness_ev 0.1996605770190676

PM7_Chemical_Potential_ev -0.9855

PM7_Electronigativity_ev 0.9855

PM7_Back_Donation_Energy_ev -1.252125

PM7_Electrophilicity_ev 0.09695619946091644

OPENEYE_Name (3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-2-oxo-tetrahydrofuran-3-carboxylate

SMILES C1(=O)C(C(C(O1)CO)O)(C(=O)[O-])O

Canonical_SMILES OC[C@@H]1OC(=O)[C@]([C@@H]1O)(O)C(=O)O

InChI 1/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1/fC6H7O7/q-1

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

AuxInfo 1/1/N:6,4,3,2,1,5,13,11,7,9,8,12,10/E:(9,10)/F:m/E:m/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:;;s3;s1s2s3;s4;s2;d1;d2;s1s4;s3;s5;s6;s3;s4;s6;s6;s11;s12;s13;/rC:-1.308,.9518,0;-.8201,-1.7406,0;;.3118,.9518,0;-1.0015,0,0;1.1884,2.4664,0;.0931,-2.1481,0;-2.2592,1.2604,0;-1.6296,-2.3277,0;-.5007,1.5426,0;1.7112,-.3666,0;-1.98,-.2062,0;1.6893,3.3319,0;-.0527,-.4972,0;.7682,.7476,0;.7557,2.7169,0;1.6212,2.216,0;1.8649,-.8424,0;-2.1353,-.6815,0;1.4398,3.7652,0;

Duplicates ChEBI189412_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189412_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189412_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189412_s0.sdf

Formula	C₆H₇O₇
MW	191.12
InChIKey	ZNJUNWARRIXWAA-CZZGEDFONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-2.9193
PSA	124.29
MR	35.4222
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.89271
PM7_Total_Energy_ev	-2900.8264
PM7_Electronic_Energy_ev	-14650.82059
PM7_Dipole_Debye	9.09237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.994
PM7_LUMO_Energy_ev	4.023
PM7_COSMO_Area_square_ang	184.17
PM7_COSMO_Volue_cubic_ang	190.02
PM7_Electron_Affinity_ev	-4.023
PM7_Ionization_Energy_ev	5.994
PM7_Energy_Gap_ev	10.017
PM7_Global_Hardness_ev	5.0085
PM7_Global_Softness_ev	0.1996605770190676
PM7_Chemical_Potential_ev	-0.9855
PM7_Electronigativity_ev	0.9855
PM7_Back_Donation_Energy_ev	-1.252125
PM7_Electrophilicity_ev	0.09695619946091644
OPENEYE_Name	(3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-2-oxo-tetrahydrofuran-3-carboxylate
SMILES	C1(=O)C(C(C(O1)CO)O)(C(=O)[O-])O
Canonical_SMILES	OC[C@@H]1OC(=O)[C@]([C@@H]1O)(O)C(=O)O
InChI	1/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1/fC6H7O7/q-1
InChI_3D	1S/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/t2-,3+,6+/m0/s1
AuxInfo	1/1/N:6,4,3,2,1,5,13,11,7,9,8,12,10/E:(9,10)/F:m/E:m/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:;;s3;s1s2s3;s4;s2;d1;d2;s1s4;s3;s5;s6;s3;s4;s6;s6;s11;s12;s13;/rC:-1.308,.9518,0;-.8201,-1.7406,0;;.3118,.9518,0;-1.0015,0,0;1.1884,2.4664,0;.0931,-2.1481,0;-2.2592,1.2604,0;-1.6296,-2.3277,0;-.5007,1.5426,0;1.7112,-.3666,0;-1.98,-.2062,0;1.6893,3.3319,0;-.0527,-.4972,0;.7682,.7476,0;.7557,2.7169,0;1.6212,2.216,0;1.8649,-.8424,0;-2.1353,-.6815,0;1.4398,3.7652,0;
Duplicates	ChEBI189412_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189412_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189412_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189412_s0.sdf