CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15562 (4972)

Formula C₆H₅O₇

MW 189.1

InChIKey ODBLHEXUDAPZAU-JXHYHGBJNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP -1.3926

PSA 132.13

MR 37.4332

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.48779

PM7_Total_Energy_ev -2869.29297

PM7_Electronic_Energy_ev -13395.40679

PM7_Dipole_Debye 3.64034

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.596

PM7_LUMO_Energy_ev 12.523

PM7_COSMO_Area_square_ang 191.42

PM7_COSMO_Volue_cubic_ang 197.53

PM7_Electron_Affinity_ev -12.523

PM7_Ionization_Energy_ev -1.596

PM7_Energy_Gap_ev 10.927

PM7_Global_Hardness_ev 5.4635

PM7_Global_Softness_ev 0.18303285439736433

PM7_Chemical_Potential_ev 7.0595

PM7_Electronigativity_ev -7.0595

PM7_Back_Donation_Energy_ev -1.365875

PM7_Electrophilicity_ev 4.5608621076233185

OPENEYE_Name (1~{R},2~{S})-1-hydroxypropane-1,2,3-tricarboxylate

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

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

InChI 1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/fC6H5O7/q-3

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

AuxInfo 1/1/N:4,5,1,6,2,3,7,10,13,8,11,9,12/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:18cCCCCCCO-O-O-OOOOHHHHH/rB:;;s1;s2s4;s3s5;s1;s2;s3;d1;d2;d3;s6;s4;s4;s5;s6;s13;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2.7321,-1.7321,0;-3,-3.4641,0;1,0,0;-1.866,-.2321,0;-1.5,-4.3301,0;-.634,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.634,-3.5981,0;

Duplicates ChEBI15562;ChEBI15563;ChEBI16087_s0;ChEBI30896;ChEBI30897;ChEBI36453_m1_s0;ChEBI36454_m1_s0;ChEBI172950_m4_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15562.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15562.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15562.sdf

Formula	C₆H₅O₇
MW	189.1
InChIKey	ODBLHEXUDAPZAU-JXHYHGBJNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	-1.3926
PSA	132.13
MR	37.4332
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.48779
PM7_Total_Energy_ev	-2869.29297
PM7_Electronic_Energy_ev	-13395.40679
PM7_Dipole_Debye	3.64034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.596
PM7_LUMO_Energy_ev	12.523
PM7_COSMO_Area_square_ang	191.42
PM7_COSMO_Volue_cubic_ang	197.53
PM7_Electron_Affinity_ev	-12.523
PM7_Ionization_Energy_ev	-1.596
PM7_Energy_Gap_ev	10.927
PM7_Global_Hardness_ev	5.4635
PM7_Global_Softness_ev	0.18303285439736433
PM7_Chemical_Potential_ev	7.0595
PM7_Electronigativity_ev	-7.0595
PM7_Back_Donation_Energy_ev	-1.365875
PM7_Electrophilicity_ev	4.5608621076233185
OPENEYE_Name	(1~{R},2~{S})-1-hydroxypropane-1,2,3-tricarboxylate
SMILES	C(=O)(CC(C(=O)[O-])C(C(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)C[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI	1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/fC6H5O7/q-3
InChI_3D	1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1
AuxInfo	1/1/N:4,5,1,6,2,3,7,10,13,8,11,9,12/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:18cCCCCCCO-O-O-OOOOHHHHH/rB:;;s1;s2s4;s3s5;s1;s2;s3;d1;d2;d3;s6;s4;s4;s5;s6;s13;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2.7321,-1.7321,0;-3,-3.4641,0;1,0,0;-1.866,-.2321,0;-1.5,-4.3301,0;-.634,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.634,-3.5981,0;
Duplicates	ChEBI15562;ChEBI15563;ChEBI16087_s0;ChEBI30896;ChEBI30897;ChEBI36453_m1_s0;ChEBI36454_m1_s0;ChEBI172950_m4_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15562.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15562.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15562.sdf