CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35806_s0 (11650)

Formula C₆H₇O₇

MW 191.12

InChIKey KRKNYBCHXYNGOX-WLIYGKBQNA-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 1

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 -2.14

logP -1.2485

PSA 132.13

MR 37.4712

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.61476

PM7_Total_Energy_ev -2901.78916

PM7_Electronic_Energy_ev -14394.52742

PM7_Dipole_Debye 10.09479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.257

PM7_LUMO_Energy_ev 3.288

PM7_COSMO_Area_square_ang 188.19

PM7_COSMO_Volue_cubic_ang 198.62

PM7_Electron_Affinity_ev -3.288

PM7_Ionization_Energy_ev 5.257

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -0.9845

PM7_Electronigativity_ev 0.9845

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 0.11342776477472206

OPENEYE_Name (3~{R})-3-carboxy-3,5-dihydroxy-5-oxo-pentanoate

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-1/fC6H7O7/h7,11H/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:4,5,1,2,3,6,7,8,9,11,10,12,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:5,4,2,1,3,6,11,9,7,8,12,10,13/E:(9,10)/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:;;s1;s2;s3s4s5;s1;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s11;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;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-1.5,-4.3301,0;-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;-1.75,-4.7631,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI35806_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35806_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35806_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35806_s0.sdf

Formula	C₆H₇O₇
MW	191.12
InChIKey	KRKNYBCHXYNGOX-WLIYGKBQNA-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	1
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	-2.14
logP	-1.2485
PSA	132.13
MR	37.4712
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.61476
PM7_Total_Energy_ev	-2901.78916
PM7_Electronic_Energy_ev	-14394.52742
PM7_Dipole_Debye	10.09479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.257
PM7_LUMO_Energy_ev	3.288
PM7_COSMO_Area_square_ang	188.19
PM7_COSMO_Volue_cubic_ang	198.62
PM7_Electron_Affinity_ev	-3.288
PM7_Ionization_Energy_ev	5.257
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-0.9845
PM7_Electronigativity_ev	0.9845
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	0.11342776477472206
OPENEYE_Name	(3~{R})-3-carboxy-3,5-dihydroxy-5-oxo-pentanoate
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-1/fC6H7O7/h7,11H/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:4,5,1,2,3,6,7,8,9,11,10,12,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:5,4,2,1,3,6,11,9,7,8,12,10,13/E:(9,10)/rA:20cCCCCCCO-OOOOOOHHHHHHH/rB:;;s1;s2;s3s4s5;s1;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s11;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;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-1.5,-4.3301,0;-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;-1.75,-4.7631,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI35806_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35806_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35806_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35806_s0.sdf