CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20177_t1 (7204)

Formula C₅H₇O₃

MW 115.11

InChIKey FFAGDVXXFLQLIM-MRZGQMAONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

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 0.71

logP 0.9229

PSA 57.53

MR 29.0186

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.08388

PM7_Total_Energy_ev -1596.62233

PM7_Electronic_Energy_ev -6328.79871

PM7_Dipole_Debye 9.9522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.761

PM7_LUMO_Energy_ev 4.918

PM7_COSMO_Area_square_ang 148.75

PM7_COSMO_Volue_cubic_ang 138.28

PM7_Electron_Affinity_ev -4.918

PM7_Ionization_Energy_ev 4.761

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev 0.0785

PM7_Electronigativity_ev -0.0785

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 0.0006366618452319455

OPENEYE_Name (~{Z})-3-hydroxypent-2-enoate

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

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

InChI 1/C5H8O3/c1-2-4(6)3-5(7)8/h3,6H,2H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1

InChI_3D 1S/C5H8O3/c1-2-4(6)3-5(7)8/h3,6H,2H2,1H3,(H,7,8)/b4-3-

AuxInfo 1/1/N:3,5,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCOOO-HHHHHHH/rB:;;w1s2;s1s3;d2;s1;s2;s3;s3;s3;s4;s5;s5;s7;/rC:;1.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,-.866,0;1,-1.7321,0;-.5,.866,0;2.5,-.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates ChEBI20177_t1;ChEBI27401_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t1.sdf

Formula	C₅H₇O₃
MW	115.11
InChIKey	FFAGDVXXFLQLIM-MRZGQMAONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
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	0.71
logP	0.9229
PSA	57.53
MR	29.0186
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.08388
PM7_Total_Energy_ev	-1596.62233
PM7_Electronic_Energy_ev	-6328.79871
PM7_Dipole_Debye	9.9522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.761
PM7_LUMO_Energy_ev	4.918
PM7_COSMO_Area_square_ang	148.75
PM7_COSMO_Volue_cubic_ang	138.28
PM7_Electron_Affinity_ev	-4.918
PM7_Ionization_Energy_ev	4.761
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	0.0785
PM7_Electronigativity_ev	-0.0785
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	0.0006366618452319455
OPENEYE_Name	(~{Z})-3-hydroxypent-2-enoate
SMILES	C(=CC(=O)[O-])(CC)O
Canonical_SMILES	CC/C(=C/C(=O)O)/O
InChI	1/C5H8O3/c1-2-4(6)3-5(7)8/h3,6H,2H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1
InChI_3D	1S/C5H8O3/c1-2-4(6)3-5(7)8/h3,6H,2H2,1H3,(H,7,8)/b4-3-
AuxInfo	1/1/N:3,5,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCOOO-HHHHHHH/rB:;;w1s2;s1s3;d2;s1;s2;s3;s3;s3;s4;s5;s5;s7;/rC:;1.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,-.866,0;1,-1.7321,0;-.5,.866,0;2.5,-.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	ChEBI20177_t1;ChEBI27401_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t1.sdf