CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17968 (6747)

Formula C₄H₇O₂

MW 87.1

InChIKey FERIUCNNQQJTOY-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 3

Unbranched_Chain 3

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 0.97

logP 0.8711

PSA 37.3

MR 23.1138

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.97824

PM7_Total_Energy_ev -1178.47565

PM7_Electronic_Energy_ev -4264.72692

PM7_Dipole_Debye 7.56189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.174

PM7_LUMO_Energy_ev 7.718

PM7_COSMO_Area_square_ang 125.59

PM7_COSMO_Volue_cubic_ang 114.21

PM7_Electron_Affinity_ev -7.718

PM7_Ionization_Energy_ev 4.174

PM7_Energy_Gap_ev 11.892

PM7_Global_Hardness_ev 5.946

PM7_Global_Softness_ev 0.16818028927009754

PM7_Chemical_Potential_ev 1.772

PM7_Electronigativity_ev -1.772

PM7_Back_Donation_Energy_ev -1.4865

PM7_Electrophilicity_ev 0.264041708711739

OPENEYE_Name butanoate

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

Canonical_SMILES CCCC(=O)O

InChI 1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2/q-1

InChI_3D 1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

AuxInfo 1/1/N:2,4,3,1,5,6/E:(5,6)/F:m/E:m/rA:13nCCCCO-OHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;

Duplicates ChEBI17968;ChEBI64103_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17968.sdf

Formula	C₄H₇O₂
MW	87.1
InChIKey	FERIUCNNQQJTOY-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	3
Unbranched_Chain	3
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	0.97
logP	0.8711
PSA	37.3
MR	23.1138
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.97824
PM7_Total_Energy_ev	-1178.47565
PM7_Electronic_Energy_ev	-4264.72692
PM7_Dipole_Debye	7.56189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.174
PM7_LUMO_Energy_ev	7.718
PM7_COSMO_Area_square_ang	125.59
PM7_COSMO_Volue_cubic_ang	114.21
PM7_Electron_Affinity_ev	-7.718
PM7_Ionization_Energy_ev	4.174
PM7_Energy_Gap_ev	11.892
PM7_Global_Hardness_ev	5.946
PM7_Global_Softness_ev	0.16818028927009754
PM7_Chemical_Potential_ev	1.772
PM7_Electronigativity_ev	-1.772
PM7_Back_Donation_Energy_ev	-1.4865
PM7_Electrophilicity_ev	0.264041708711739
OPENEYE_Name	butanoate
SMILES	C(=O)(CCC)[O-]
Canonical_SMILES	CCCC(=O)O
InChI	1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2/q-1
InChI_3D	1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
AuxInfo	1/1/N:2,4,3,1,5,6/E:(5,6)/F:m/E:m/rA:13nCCCCO-OHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;
Duplicates	ChEBI17968;ChEBI64103_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17968.sdf