CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35802 (11649)

Formula C₆H₇O₇

MW 191.12

InChIKey KRKNYBCHXYNGOX-VKQACLMMNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP -1.2485

PSA 132.13

MR 37.4712

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.03654

PM7_Total_Energy_ev -2901.69431

PM7_Electronic_Energy_ev -14421.16632

PM7_Dipole_Debye 6.60611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.265

PM7_LUMO_Energy_ev 4.066

PM7_COSMO_Area_square_ang 187.17

PM7_COSMO_Volue_cubic_ang 200.56

PM7_Electron_Affinity_ev -4.066

PM7_Ionization_Energy_ev 5.265

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -0.5995

PM7_Electronigativity_ev 0.5995

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 0.038516798842567784

OPENEYE_Name 2-(carboxymethyl)-2,4-dihydroxy-4-oxo-butanoate

SMILES C(=O)(C(CC(=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-1/fC6H7O7/h7,9H/q-1

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:4,5,2,3,1,6,9,11,10,12,7,8,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,2,3,1,6,11,9,12,10,7,8,13/E:(1,2)(3,4)(7,9)(8,10)(11,12)/rA:20nCCCCCCO-OOOOOOHHHHHHH/rB:;;s2;s3;s1s4s5;s1;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s11;s12;s13;/rC:;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.2321,-2.866,0;-2.2321,1.134,0;2.0981,-1.366,0;-3.0981,-.366,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;2.5311,-1.616,0;-3.5311,-.116,0;-.75,-2.1651,0;

Duplicates ChEBI35802;ChEBI192393_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35802.sdf

Formula	C₆H₇O₇
MW	191.12
InChIKey	KRKNYBCHXYNGOX-VKQACLMMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	-1.2485
PSA	132.13
MR	37.4712
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.03654
PM7_Total_Energy_ev	-2901.69431
PM7_Electronic_Energy_ev	-14421.16632
PM7_Dipole_Debye	6.60611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.265
PM7_LUMO_Energy_ev	4.066
PM7_COSMO_Area_square_ang	187.17
PM7_COSMO_Volue_cubic_ang	200.56
PM7_Electron_Affinity_ev	-4.066
PM7_Ionization_Energy_ev	5.265
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-0.5995
PM7_Electronigativity_ev	0.5995
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	0.038516798842567784
OPENEYE_Name	2-(carboxymethyl)-2,4-dihydroxy-4-oxo-butanoate
SMILES	C(=O)(C(CC(=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-1/fC6H7O7/h7,9H/q-1
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:4,5,2,3,1,6,9,11,10,12,7,8,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,2,3,1,6,11,9,12,10,7,8,13/E:(1,2)(3,4)(7,9)(8,10)(11,12)/rA:20nCCCCCCO-OOOOOOHHHHHHH/rB:;;s2;s3;s1s4s5;s1;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s11;s12;s13;/rC:;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.2321,-2.866,0;-2.2321,1.134,0;2.0981,-1.366,0;-3.0981,-.366,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;2.5311,-1.616,0;-3.5311,-.116,0;-.75,-2.1651,0;
Duplicates	ChEBI35802;ChEBI192393_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35802.sdf