CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17325 (6308)

Formula C₆H₈O₅

MW 160.13

InChIKey NPOAOTPXWNWTSH-HDAKVUOINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP -0.3132

PSA 94.83

MR 35.6994

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.94696

PM7_Total_Energy_ev -2323.51967

PM7_Electronic_Energy_ev -10697.93122

PM7_Dipole_Debye 2.55031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.715

PM7_LUMO_Energy_ev 9.604

PM7_COSMO_Area_square_ang 177.43

PM7_COSMO_Volue_cubic_ang 181.8

PM7_Electron_Affinity_ev -9.604

PM7_Ionization_Energy_ev 1.715

PM7_Energy_Gap_ev 11.319

PM7_Global_Hardness_ev 5.6595

PM7_Global_Softness_ev 0.17669405424507464

PM7_Chemical_Potential_ev 3.9445

PM7_Electronigativity_ev -3.9445

PM7_Back_Donation_Energy_ev -1.414875

PM7_Electrophilicity_ev 1.374598484848485

OPENEYE_Name 3-hydroxy-3-methyl-pentanedioate

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

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

InChI 1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/fC6H8O5/q-2

InChI_3D 1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:19nCCCCCCO-O-OOOHHHHHHHH/rB:;;s1;s2;s3s4s5;s1;s2;d1;d2;s6;s3;s3;s3;s4;s4;s5;s5;s11;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-3,-3.4641,0;1,0,0;-1.5,-4.3301,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.866,-.7321,0;

Duplicates ChEBI17325

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17325.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	NPOAOTPXWNWTSH-HDAKVUOINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	-0.3132
PSA	94.83
MR	35.6994
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.94696
PM7_Total_Energy_ev	-2323.51967
PM7_Electronic_Energy_ev	-10697.93122
PM7_Dipole_Debye	2.55031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.715
PM7_LUMO_Energy_ev	9.604
PM7_COSMO_Area_square_ang	177.43
PM7_COSMO_Volue_cubic_ang	181.8
PM7_Electron_Affinity_ev	-9.604
PM7_Ionization_Energy_ev	1.715
PM7_Energy_Gap_ev	11.319
PM7_Global_Hardness_ev	5.6595
PM7_Global_Softness_ev	0.17669405424507464
PM7_Chemical_Potential_ev	3.9445
PM7_Electronigativity_ev	-3.9445
PM7_Back_Donation_Energy_ev	-1.414875
PM7_Electrophilicity_ev	1.374598484848485
OPENEYE_Name	3-hydroxy-3-methyl-pentanedioate
SMILES	C(=O)(CC(C)(CC(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)CC(CC(=O)O)(O)C
InChI	1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/fC6H8O5/q-2
InChI_3D	1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:19nCCCCCCO-O-OOOHHHHHHHH/rB:;;s1;s2;s3s4s5;s1;s2;d1;d2;s6;s3;s3;s3;s4;s4;s5;s5;s11;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-3,-3.4641,0;1,0,0;-1.5,-4.3301,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.866,-.7321,0;
Duplicates	ChEBI17325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17325.sdf