CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35809_s0 (11652)

Formula C₆H₆O₇

MW 190.11

InChIKey KRKNYBCHXYNGOX-KZPMLATBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP -1.2485

PSA 132.13

MR 37.4712

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.15705

PM7_Total_Energy_ev -2886.8225

PM7_Electronic_Energy_ev -13962.818

PM7_Dipole_Debye 13.25257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.36

PM7_LUMO_Energy_ev 6.618

PM7_COSMO_Area_square_ang 188.83

PM7_COSMO_Volue_cubic_ang 198.15

PM7_Electron_Affinity_ev -6.618

PM7_Ionization_Energy_ev 1.36

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev 2.629

PM7_Electronigativity_ev -2.629

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 0.8663375532714966

OPENEYE_Name (2~{R})-2-(carboxymethyl)-2-hydroxy-butanedioate

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

Canonical_SMILES OC(=O)C(CC(=O)O)(CC(=O)O)O

InChI 1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/fC6H6O7/h7H/q-2

InChI_3D 1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

AuxInfo 1/1/N:4,5,1,3,2,6,7,9,11,12,8,10,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:5,4,3,1,2,6,12,11,7,9,8,10,13/E:(9,10)(11,12)/rA:19cCCCCCCO-O-OOOOOHHHHHH/rB:;;s1;s3;s2s4s5;s1;s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s12;s13;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-3,-3.4641,0;-1.5,-4.3301,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-4.7631,0;.299,-1.9821,0;

Duplicates ChEBI35809_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35809_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35809_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35809_s0.sdf

Formula	C₆H₆O₇
MW	190.11
InChIKey	KRKNYBCHXYNGOX-KZPMLATBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	-1.2485
PSA	132.13
MR	37.4712
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.15705
PM7_Total_Energy_ev	-2886.8225
PM7_Electronic_Energy_ev	-13962.818
PM7_Dipole_Debye	13.25257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.36
PM7_LUMO_Energy_ev	6.618
PM7_COSMO_Area_square_ang	188.83
PM7_COSMO_Volue_cubic_ang	198.15
PM7_Electron_Affinity_ev	-6.618
PM7_Ionization_Energy_ev	1.36
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	2.629
PM7_Electronigativity_ev	-2.629
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	0.8663375532714966
OPENEYE_Name	(2~{R})-2-(carboxymethyl)-2-hydroxy-butanedioate
SMILES	C(=O)(CC(C(=O)[O-])(CC(=O)O)O)[O-]
Canonical_SMILES	OC(=O)C(CC(=O)O)(CC(=O)O)O
InChI	1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/fC6H6O7/h7H/q-2
InChI_3D	1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
AuxInfo	1/1/N:4,5,1,3,2,6,7,9,11,12,8,10,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:5,4,3,1,2,6,12,11,7,9,8,10,13/E:(9,10)(11,12)/rA:19cCCCCCCO-O-OOOOOHHHHHH/rB:;;s1;s3;s2s4s5;s1;s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s12;s13;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-3,-3.4641,0;-1.5,-4.3301,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-4.7631,0;.299,-1.9821,0;
Duplicates	ChEBI35809_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35809_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35809_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35809_s0.sdf