CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30920_s0 (8999)

Formula C₆H₉O₅

MW 161.13

InChIKey NPOAOTPXWNWTSH-JOEMKPASNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.3132

PSA 94.83

MR 35.6994

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.96258

PM7_Total_Energy_ev -2338.23842

PM7_Electronic_Energy_ev -11125.81439

PM7_Dipole_Debye 10.41349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.071

PM7_LUMO_Energy_ev 3.745

PM7_COSMO_Area_square_ang 177.51

PM7_COSMO_Volue_cubic_ang 183.93

PM7_Electron_Affinity_ev -3.745

PM7_Ionization_Energy_ev 5.071

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -0.663

PM7_Electronigativity_ev 0.663

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 0.049860367513611614

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

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-1/fC6H9O5/h7H/q-1

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:3,4,5,1,2,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:3,5,4,2,1,6,10,9,7,8,11/E:(9,10)/rA:20cCCCCCCO-OOOOHHHHHHHHH/rB:;;s1;s2;s3s4s5;s1;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s10;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;1,0,0;-1.5,-4.3301,0;-3,-3.4641,0;-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;-3.25,-3.8971,0;-1.866,-.7321,0;

Duplicates ChEBI30920_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30920_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30920_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30920_s0.sdf

Formula	C₆H₉O₅
MW	161.13
InChIKey	NPOAOTPXWNWTSH-JOEMKPASNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.3132
PSA	94.83
MR	35.6994
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.96258
PM7_Total_Energy_ev	-2338.23842
PM7_Electronic_Energy_ev	-11125.81439
PM7_Dipole_Debye	10.41349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.071
PM7_LUMO_Energy_ev	3.745
PM7_COSMO_Area_square_ang	177.51
PM7_COSMO_Volue_cubic_ang	183.93
PM7_Electron_Affinity_ev	-3.745
PM7_Ionization_Energy_ev	5.071
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-0.663
PM7_Electronigativity_ev	0.663
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	0.049860367513611614
OPENEYE_Name	(3~{R})-3,5-dihydroxy-3-methyl-5-oxo-pentanoate
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-1/fC6H9O5/h7H/q-1
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:3,4,5,1,2,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:3,5,4,2,1,6,10,9,7,8,11/E:(9,10)/rA:20cCCCCCCO-OOOOHHHHHHHHH/rB:;;s1;s2;s3s4s5;s1;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s10;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;1,0,0;-1.5,-4.3301,0;-3,-3.4641,0;-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;-3.25,-3.8971,0;-1.866,-.7321,0;
Duplicates	ChEBI30920_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30920_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30920_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30920_s0.sdf