CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48944 (14118)

Formula C₄H₇O₂

MW 87.1

InChIKey KQNPFQTWMSNSAP-JPUPUZKVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.727

PSA 37.3

MR 23.1138

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.45402

PM7_Total_Energy_ev -1178.49888

PM7_Electronic_Energy_ev -4318.73278

PM7_Dipole_Debye 7.03263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.102

PM7_LUMO_Energy_ev 7.595

PM7_COSMO_Area_square_ang 124.89

PM7_COSMO_Volue_cubic_ang 115.59

PM7_Electron_Affinity_ev -7.595

PM7_Ionization_Energy_ev 4.102

PM7_Energy_Gap_ev 11.697

PM7_Global_Hardness_ev 5.8485

PM7_Global_Softness_ev 0.170984012994785

PM7_Chemical_Potential_ev 1.7465

PM7_Electronigativity_ev -1.7465

PM7_Back_Donation_Energy_ev -1.462125

PM7_Electrophilicity_ev 0.26077304009575103

OPENEYE_Name 2-methylpropanoate

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

Canonical_SMILES CC(C(=O)O)C

InChI 1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1/fC4H7O2/q-1

InChI_3D 1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6/E:(1,2)(5,6)/F:m/E:m/rA:13nCCCCO-OHHHHHHH/rB:;;s1s2s3;s1;d1;s2;s2;s2;s3;s3;s3;s4;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;

Duplicates ChEBI48944

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48944.sdf

Formula	C₄H₇O₂
MW	87.1
InChIKey	KQNPFQTWMSNSAP-JPUPUZKVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.727
PSA	37.3
MR	23.1138
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.45402
PM7_Total_Energy_ev	-1178.49888
PM7_Electronic_Energy_ev	-4318.73278
PM7_Dipole_Debye	7.03263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.102
PM7_LUMO_Energy_ev	7.595
PM7_COSMO_Area_square_ang	124.89
PM7_COSMO_Volue_cubic_ang	115.59
PM7_Electron_Affinity_ev	-7.595
PM7_Ionization_Energy_ev	4.102
PM7_Energy_Gap_ev	11.697
PM7_Global_Hardness_ev	5.8485
PM7_Global_Softness_ev	0.170984012994785
PM7_Chemical_Potential_ev	1.7465
PM7_Electronigativity_ev	-1.7465
PM7_Back_Donation_Energy_ev	-1.462125
PM7_Electrophilicity_ev	0.26077304009575103
OPENEYE_Name	2-methylpropanoate
SMILES	C(=O)(C(C)C)[O-]
Canonical_SMILES	CC(C(=O)O)C
InChI	1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1/fC4H7O2/q-1
InChI_3D	1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6/E:(1,2)(5,6)/F:m/E:m/rA:13nCCCCO-OHHHHHHH/rB:;;s1s2s3;s1;d1;s2;s2;s2;s3;s3;s3;s4;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;
Duplicates	ChEBI48944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48944.sdf