CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25219 (7484)

Formula C₄H₆O₂

MW 86.09

InChIKey CERQOIWHTDAKMF-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

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 0.05

logP 0.6471

PSA 37.3

MR 22.6398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.41974

PM7_Total_Energy_ev -1162.91102

PM7_Electronic_Energy_ev -4130.26975

PM7_Dipole_Debye 2.08472

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.724

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 122.88

PM7_COSMO_Volue_cubic_ang 110.67

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 10.724

PM7_Energy_Gap_ev 10.407

PM7_Global_Hardness_ev 5.2035

PM7_Global_Softness_ev 0.19217834150091284

PM7_Chemical_Potential_ev -5.5205

PM7_Electronigativity_ev 5.5205

PM7_Back_Donation_Energy_ev -1.300875

PM7_Electrophilicity_ev 2.9284059046795425

OPENEYE_Name 2-methylprop-2-enoic acid

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

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

InChI 1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

AuxInfo 1/1/N:1,4,2,3,5,6/E:(5,6)/F:1,4,2,3,6,5/rA:12nCCCCOOHHHHHH/rB:d1;s2;s2;d3;s3;s1;s1;s4;s4;s4;s6;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.25,2.1651,0;

Duplicates ChEBI25219

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25219.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25219.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25219.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	CERQOIWHTDAKMF-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
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	0.05
logP	0.6471
PSA	37.3
MR	22.6398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.41974
PM7_Total_Energy_ev	-1162.91102
PM7_Electronic_Energy_ev	-4130.26975
PM7_Dipole_Debye	2.08472
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.724
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	122.88
PM7_COSMO_Volue_cubic_ang	110.67
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	10.724
PM7_Energy_Gap_ev	10.407
PM7_Global_Hardness_ev	5.2035
PM7_Global_Softness_ev	0.19217834150091284
PM7_Chemical_Potential_ev	-5.5205
PM7_Electronigativity_ev	5.5205
PM7_Back_Donation_Energy_ev	-1.300875
PM7_Electrophilicity_ev	2.9284059046795425
OPENEYE_Name	2-methylprop-2-enoic acid
SMILES	C=C(C(=O)O)C
Canonical_SMILES	CC(=C)C(=O)O
InChI	1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
AuxInfo	1/1/N:1,4,2,3,5,6/E:(5,6)/F:1,4,2,3,6,5/rA:12nCCCCOOHHHHHH/rB:d1;s2;s2;d3;s3;s1;s1;s4;s4;s4;s6;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.25,2.1651,0;
Duplicates	ChEBI25219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25219.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25219.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25219.sdf