CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15593_s0_t1 (4998)

Formula C₆H₃O₈

MW 203.08

InChIKey VOBXFAHRPZFPHO-GTPQJXEBNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP -1.5868

PSA 152.36

MR 38.531

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.79132

PM7_Total_Energy_ev -3136.53908

PM7_Electronic_Energy_ev -14793.84925

PM7_Dipole_Debye 6.73054

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.853

PM7_LUMO_Energy_ev 11.317

PM7_COSMO_Area_square_ang 194.08

PM7_COSMO_Volue_cubic_ang 202.73

PM7_Electron_Affinity_ev -11.317

PM7_Ionization_Energy_ev -1.853

PM7_Energy_Gap_ev 9.464

PM7_Global_Hardness_ev 4.732

PM7_Global_Softness_ev 0.21132713440405748

PM7_Chemical_Potential_ev 6.585

PM7_Electronigativity_ev -6.585

PM7_Back_Donation_Energy_ev -1.183

PM7_Electrophilicity_ev 4.58180737531699

OPENEYE_Name (~{E},3~{S})-1,3-dihydroxyprop-1-ene-1,2,3-tricarboxylate

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

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

InChI 1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h2,7-8H,(H,9,10)(H,11,12)(H,13,14)/p-3/fC6H3O8/q-3

InChI_3D 1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h2,7-8H,(H,9,10)(H,11,12)(H,13,14)/b3-1+/t2-/m0/s1

AuxInfo 1/1/N:5,6,1,3,4,2,14,10,8,12,9,13,7,11/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:17cCCCCCCOOOOO-O-O-OHHH/rB:s1;;;w1s3;s4s5;d2;d3;d4;s1;s2;s3;s4;s6;s6;s10;s14;/rC:;-.5,-.866,0;1.5,-.866,0;2,1.7321,0;1,0,0;1.5,.866,0;-1.5,-.866,0;2.5,-.866,0;1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;3,1.7321,0;.634,1.366,0;1.933,.616,0;-1,.866,0;.634,1.866,0;

Duplicates ChEBI15593_s0_t1;ChEBI30926_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t1.sdf

Formula	C₆H₃O₈
MW	203.08
InChIKey	VOBXFAHRPZFPHO-GTPQJXEBNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	-1.5868
PSA	152.36
MR	38.531
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.79132
PM7_Total_Energy_ev	-3136.53908
PM7_Electronic_Energy_ev	-14793.84925
PM7_Dipole_Debye	6.73054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.853
PM7_LUMO_Energy_ev	11.317
PM7_COSMO_Area_square_ang	194.08
PM7_COSMO_Volue_cubic_ang	202.73
PM7_Electron_Affinity_ev	-11.317
PM7_Ionization_Energy_ev	-1.853
PM7_Energy_Gap_ev	9.464
PM7_Global_Hardness_ev	4.732
PM7_Global_Softness_ev	0.21132713440405748
PM7_Chemical_Potential_ev	6.585
PM7_Electronigativity_ev	-6.585
PM7_Back_Donation_Energy_ev	-1.183
PM7_Electrophilicity_ev	4.58180737531699
OPENEYE_Name	(~{E},3~{S})-1,3-dihydroxyprop-1-ene-1,2,3-tricarboxylate
SMILES	C(=C(C(=O)[O-])C(C(=O)[O-])O)(C(=O)[O-])O
Canonical_SMILES	OC(=O)/C(=C(C(=O)O)/O)/[C@@H](C(=O)O)O
InChI	1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h2,7-8H,(H,9,10)(H,11,12)(H,13,14)/p-3/fC6H3O8/q-3
InChI_3D	1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h2,7-8H,(H,9,10)(H,11,12)(H,13,14)/b3-1+/t2-/m0/s1
AuxInfo	1/1/N:5,6,1,3,4,2,14,10,8,12,9,13,7,11/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:17cCCCCCCOOOOO-O-O-OHHH/rB:s1;;;w1s3;s4s5;d2;d3;d4;s1;s2;s3;s4;s6;s6;s10;s14;/rC:;-.5,-.866,0;1.5,-.866,0;2,1.7321,0;1,0,0;1.5,.866,0;-1.5,-.866,0;2.5,-.866,0;1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;3,1.7321,0;.634,1.366,0;1.933,.616,0;-1,.866,0;.634,1.866,0;
Duplicates	ChEBI15593_s0_t1;ChEBI30926_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t1.sdf