CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28654_s0 (8327)

Formula C₆H₉O₃

MW 129.14

InChIKey JVQYSWDUAOAHFM-DUKHXRGCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.6862

PSA 54.37

MR 32.9278

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.7711

PM7_Total_Energy_ev -1746.43921

PM7_Electronic_Energy_ev -7727.01015

PM7_Dipole_Debye 10.09808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.433

PM7_LUMO_Energy_ev 4.632

PM7_COSMO_Area_square_ang 164.36

PM7_COSMO_Volue_cubic_ang 163.83

PM7_Electron_Affinity_ev -4.632

PM7_Ionization_Energy_ev 4.433

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev 0.0995

PM7_Electronigativity_ev -0.0995

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 0.0010921400992829563

OPENEYE_Name (3~{S})-3-methyl-2-oxo-pentanoate

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

Canonical_SMILES C[C@H](C(=O)C(=O)O)CC

InChI 1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1

InChI_3D 1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18cCCCCCCO-OOHHHHHHHHH/rB:s1;;;s3;s1s4s5;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-.75,1.299,0;

Duplicates ChEBI28654_s0;ChEBI35146

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28654_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28654_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28654_s0.sdf

Formula	C₆H₉O₃
MW	129.14
InChIKey	JVQYSWDUAOAHFM-DUKHXRGCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.6862
PSA	54.37
MR	32.9278
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.7711
PM7_Total_Energy_ev	-1746.43921
PM7_Electronic_Energy_ev	-7727.01015
PM7_Dipole_Debye	10.09808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.433
PM7_LUMO_Energy_ev	4.632
PM7_COSMO_Area_square_ang	164.36
PM7_COSMO_Volue_cubic_ang	163.83
PM7_Electron_Affinity_ev	-4.632
PM7_Ionization_Energy_ev	4.433
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	0.0995
PM7_Electronigativity_ev	-0.0995
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	0.0010921400992829563
OPENEYE_Name	(3~{S})-3-methyl-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])C(C)CC
Canonical_SMILES	C[C@H](C(=O)C(=O)O)CC
InChI	1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1
InChI_3D	1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18cCCCCCCO-OOHHHHHHHHH/rB:s1;;;s3;s1s4s5;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-.75,1.299,0;
Duplicates	ChEBI28654_s0;ChEBI35146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28654_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28654_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28654_s0.sdf