CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35810 (11653)

Formula C₆H₆O₇

MW 190.11

InChIKey KRKNYBCHXYNGOX-OEJDTQCSNA-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 0

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 -1.77

logP -1.2485

PSA 132.13

MR 37.4712

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.24681

PM7_Total_Energy_ev -2887.72569

PM7_Electronic_Energy_ev -14017.62196

PM7_Dipole_Debye 3.93895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.524

PM7_LUMO_Energy_ev 7.689

PM7_COSMO_Area_square_ang 185.73

PM7_COSMO_Volue_cubic_ang 192.83

PM7_Electron_Affinity_ev -7.689

PM7_Ionization_Energy_ev 2.524

PM7_Energy_Gap_ev 10.213

PM7_Global_Hardness_ev 5.1065

PM7_Global_Softness_ev 0.19582884558895525

PM7_Chemical_Potential_ev 2.5825

PM7_Electronigativity_ev -2.5825

PM7_Back_Donation_Energy_ev -1.276625

PM7_Electrophilicity_ev 0.6530212719083521

OPENEYE_Name 3-carboxy-3-hydroxy-pentanedioate

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/h11H/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:4,5,1,2,3,6,7,9,8,10,11,12,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,1,2,3,6,7,9,8,10,12,11,13/E:(1,2)(3,4)(7,8,9,10)/rA:19nCCCCCCO-O-OOOOOHHHHHH/rB:;;s1;s2;s3s4s5;s1;s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s12;s13;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI35810;ChEBI63076_m1;ChEBI131389_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35810.sdf

Formula	C₆H₆O₇
MW	190.11
InChIKey	KRKNYBCHXYNGOX-OEJDTQCSNA-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	0
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	-1.77
logP	-1.2485
PSA	132.13
MR	37.4712
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.24681
PM7_Total_Energy_ev	-2887.72569
PM7_Electronic_Energy_ev	-14017.62196
PM7_Dipole_Debye	3.93895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.524
PM7_LUMO_Energy_ev	7.689
PM7_COSMO_Area_square_ang	185.73
PM7_COSMO_Volue_cubic_ang	192.83
PM7_Electron_Affinity_ev	-7.689
PM7_Ionization_Energy_ev	2.524
PM7_Energy_Gap_ev	10.213
PM7_Global_Hardness_ev	5.1065
PM7_Global_Softness_ev	0.19582884558895525
PM7_Chemical_Potential_ev	2.5825
PM7_Electronigativity_ev	-2.5825
PM7_Back_Donation_Energy_ev	-1.276625
PM7_Electrophilicity_ev	0.6530212719083521
OPENEYE_Name	3-carboxy-3-hydroxy-pentanedioate
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/h11H/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:4,5,1,2,3,6,7,9,8,10,11,12,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,1,2,3,6,7,9,8,10,12,11,13/E:(1,2)(3,4)(7,8,9,10)/rA:19nCCCCCCO-O-OOOOOHHHHHH/rB:;;s1;s2;s3s4s5;s1;s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s12;s13;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI35810;ChEBI63076_m1;ChEBI131389_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35810.sdf