CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9592 (4376)

Formula C₅H₈O₂

MW 100.12

InChIKey UIERETOOQGIECD-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.94196

PM7_Total_Energy_ev -1313.06423

PM7_Electronic_Energy_ev -5199.49705

PM7_Dipole_Debye 2.41658

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.203

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 140.37

PM7_COSMO_Volue_cubic_ang 130

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 10.203

PM7_Energy_Gap_ev 10.068

PM7_Global_Hardness_ev 5.034

PM7_Global_Softness_ev 0.1986491855383393

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.2585

PM7_Electrophilicity_ev 2.653810190703218

OPENEYE_Name (~{E})-2-methylbut-2-enoic acid

SMILES C(=C(C(=O)O)C)C

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

InChI 1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

AuxInfo 1/1/N:4,5,1,2,3,6,7/E:(6,7)/F:4,5,1,2,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:w1;s2;s1;s2;d3;s3;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.25,-2.1651,0;

Duplicates ChEBI9592;ChEBI36431;ChEBI36432

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9592.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	UIERETOOQGIECD-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.94196
PM7_Total_Energy_ev	-1313.06423
PM7_Electronic_Energy_ev	-5199.49705
PM7_Dipole_Debye	2.41658
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.203
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	140.37
PM7_COSMO_Volue_cubic_ang	130
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	10.203
PM7_Energy_Gap_ev	10.068
PM7_Global_Hardness_ev	5.034
PM7_Global_Softness_ev	0.1986491855383393
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.2585
PM7_Electrophilicity_ev	2.653810190703218
OPENEYE_Name	(~{E})-2-methylbut-2-enoic acid
SMILES	C(=C(C(=O)O)C)C
Canonical_SMILES	C/C(=CC)/C(=O)O
InChI	1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
AuxInfo	1/1/N:4,5,1,2,3,6,7/E:(6,7)/F:4,5,1,2,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:w1;s2;s1;s2;d3;s3;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.25,-2.1651,0;
Duplicates	ChEBI9592;ChEBI36431;ChEBI36432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9592.sdf