CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29024_t1 (8560)

Formula C₆H₉O₃

MW 129.14

InChIKey HHEBYRPXVGTRPK-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.1689

PSA 57.53

MR 33.8256

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.82157

PM7_Total_Energy_ev -1746.56372

PM7_Electronic_Energy_ev -7649.36866

PM7_Dipole_Debye 11.38032

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.769

PM7_LUMO_Energy_ev 4.877

PM7_COSMO_Area_square_ang 165.2

PM7_COSMO_Volue_cubic_ang 160.27

PM7_Electron_Affinity_ev -4.877

PM7_Ionization_Energy_ev 4.769

PM7_Energy_Gap_ev 9.646

PM7_Global_Hardness_ev 4.823

PM7_Global_Softness_ev 0.2073398299813394

PM7_Chemical_Potential_ev 0.054

PM7_Electronigativity_ev -0.054

PM7_Back_Donation_Energy_ev -1.20575

PM7_Electrophilicity_ev 0.00030230147211279286

OPENEYE_Name (~{Z})-3-hydroxy-4-methyl-pent-2-enoate

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

Canonical_SMILES CC(/C(=C/C(=O)O)/O)C

InChI 1/C6H10O3/c1-4(2)5(7)3-6(8)9/h3-4,7H,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1

InChI_3D 1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h3-4,7H,1-2H3,(H,8,9)/b5-3-

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9/E:(1,2)(8,9)/F:m/E:m/rA:18nCCCCCCOOO-HHHHHHHHH/rB:;;;w1s2;s1s3s4;s1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1.5,.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1.25,-.433,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI29024_t1;ChEBI62222_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t1.sdf

Formula	C₆H₉O₃
MW	129.14
InChIKey	HHEBYRPXVGTRPK-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.1689
PSA	57.53
MR	33.8256
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.82157
PM7_Total_Energy_ev	-1746.56372
PM7_Electronic_Energy_ev	-7649.36866
PM7_Dipole_Debye	11.38032
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.769
PM7_LUMO_Energy_ev	4.877
PM7_COSMO_Area_square_ang	165.2
PM7_COSMO_Volue_cubic_ang	160.27
PM7_Electron_Affinity_ev	-4.877
PM7_Ionization_Energy_ev	4.769
PM7_Energy_Gap_ev	9.646
PM7_Global_Hardness_ev	4.823
PM7_Global_Softness_ev	0.2073398299813394
PM7_Chemical_Potential_ev	0.054
PM7_Electronigativity_ev	-0.054
PM7_Back_Donation_Energy_ev	-1.20575
PM7_Electrophilicity_ev	0.00030230147211279286
OPENEYE_Name	(~{Z})-3-hydroxy-4-methyl-pent-2-enoate
SMILES	C(=CC(=O)[O-])(C(C)C)O
Canonical_SMILES	CC(/C(=C/C(=O)O)/O)C
InChI	1/C6H10O3/c1-4(2)5(7)3-6(8)9/h3-4,7H,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1
InChI_3D	1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h3-4,7H,1-2H3,(H,8,9)/b5-3-
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9/E:(1,2)(8,9)/F:m/E:m/rA:18nCCCCCCOOO-HHHHHHHHH/rB:;;;w1s2;s1s3s4;s1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1.5,.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1.25,-.433,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI29024_t1;ChEBI62222_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t1.sdf