CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189413_s0 (103646)

Formula C₆H₇O₇

MW 191.12

InChIKey HKDVCVUHOJVCRS-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 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -2.9193

PSA 124.29

MR 35.4222

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.12938

PM7_Total_Energy_ev -2900.39082

PM7_Electronic_Energy_ev -14664.0524

PM7_Dipole_Debye 7.2787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.679

PM7_LUMO_Energy_ev 3.258

PM7_COSMO_Area_square_ang 183.96

PM7_COSMO_Volue_cubic_ang 192.71

PM7_Electron_Affinity_ev -3.258

PM7_Ionization_Energy_ev 5.679

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -1.2105

PM7_Electronigativity_ev 1.2105

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 0.16395996978851965

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

SMILES C1(=O)C(C(OC1(C(=O)[O-])O)CO)O

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

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

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

AuxInfo 1/1/N:6,4,3,1,2,5,13,11,8,7,9,12,10/E:(10,11)/F:m/E:m/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:;s1;s3;s1s2;s4;s2;d1;d2;s4s5;s3;s5;s6;s3;s4;s6;s6;s11;s12;s13;/rC:;-.8077,1.8171,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-1.8077,1.8157,0;-.5888,-.8082,0;-.309,2.6838,0;.5008,1.5426,0;2.7127,-.3666,0;-1.2203,.5456,0;2.6908,3.3319,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;-1.2729,.0484,0;2.4413,3.7652,0;

Duplicates ChEBI189413_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189413_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189413_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189413_s0.sdf

Formula	C₆H₇O₇
MW	191.12
InChIKey	HKDVCVUHOJVCRS-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	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-2.9193
PSA	124.29
MR	35.4222
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.12938
PM7_Total_Energy_ev	-2900.39082
PM7_Electronic_Energy_ev	-14664.0524
PM7_Dipole_Debye	7.2787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.679
PM7_LUMO_Energy_ev	3.258
PM7_COSMO_Area_square_ang	183.96
PM7_COSMO_Volue_cubic_ang	192.71
PM7_Electron_Affinity_ev	-3.258
PM7_Ionization_Energy_ev	5.679
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-1.2105
PM7_Electronigativity_ev	1.2105
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	0.16395996978851965
OPENEYE_Name	(2~{R},4~{R},5~{S})-2,4-dihydroxy-5-(hydroxymethyl)-3-oxo-tetrahydrofuran-2-carboxylate
SMILES	C1(=O)C(C(OC1(C(=O)[O-])O)CO)O
Canonical_SMILES	OC[C@@H]1O[C@@](C(=O)[C@@H]1O)(O)C(=O)O
InChI	1/C6H8O7/c7-1-2-3(8)4(9)6(12,13-2)5(10)11/h2-3,7-8,12H,1H2,(H,10,11)/p-1/fC6H7O7/q-1
InChI_3D	1S/C6H8O7/c7-1-2-3(8)4(9)6(12,13-2)5(10)11/h2-3,7-8,12H,1H2,(H,10,11)/t2-,3+,6+/m0/s1
AuxInfo	1/1/N:6,4,3,1,2,5,13,11,8,7,9,12,10/E:(10,11)/F:m/E:m/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:;s1;s3;s1s2;s4;s2;d1;d2;s4s5;s3;s5;s6;s3;s4;s6;s6;s11;s12;s13;/rC:;-.8077,1.8171,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-1.8077,1.8157,0;-.5888,-.8082,0;-.309,2.6838,0;.5008,1.5426,0;2.7127,-.3666,0;-1.2203,.5456,0;2.6908,3.3319,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;-1.2729,.0484,0;2.4413,3.7652,0;
Duplicates	ChEBI189413_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189413_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189413_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189413_s0.sdf