CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48942 (14116)

Formula C₅H₉O₂

MW 101.12

InChIKey GWYFCOCPABKNJV-CMTXKJQVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

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 1.22

logP 1.1171

PSA 37.3

MR 27.9208

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.74673

PM7_Total_Energy_ev -1328.51028

PM7_Electronic_Energy_ev -5402.12299

PM7_Dipole_Debye 9.3181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.228

PM7_LUMO_Energy_ev 7.637

PM7_COSMO_Area_square_ang 143.88

PM7_COSMO_Volue_cubic_ang 137.21

PM7_Electron_Affinity_ev -7.637

PM7_Ionization_Energy_ev 4.228

PM7_Energy_Gap_ev 11.865

PM7_Global_Hardness_ev 5.9325

PM7_Global_Softness_ev 0.1685630004214075

PM7_Chemical_Potential_ev 1.7045

PM7_Electronigativity_ev -1.7045

PM7_Back_Donation_Energy_ev -1.483125

PM7_Electrophilicity_ev 0.24486474926253687

OPENEYE_Name 3-methylbutanoate

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

Canonical_SMILES CC(CC(=O)O)C

InChI 1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1

InChI_3D 1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

AuxInfo 1/1/N:2,3,4,5,1,6,7/E:(1,2)(6,7)/F:m/E:m/rA:16nCCCCCO-OHHHHHHHHH/rB:;;s1;s2s3s4;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;

Duplicates ChEBI48942;ChEBI188326_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48942.sdf

Formula	C₅H₉O₂
MW	101.12
InChIKey	GWYFCOCPABKNJV-CMTXKJQVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
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	1.22
logP	1.1171
PSA	37.3
MR	27.9208
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.74673
PM7_Total_Energy_ev	-1328.51028
PM7_Electronic_Energy_ev	-5402.12299
PM7_Dipole_Debye	9.3181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.228
PM7_LUMO_Energy_ev	7.637
PM7_COSMO_Area_square_ang	143.88
PM7_COSMO_Volue_cubic_ang	137.21
PM7_Electron_Affinity_ev	-7.637
PM7_Ionization_Energy_ev	4.228
PM7_Energy_Gap_ev	11.865
PM7_Global_Hardness_ev	5.9325
PM7_Global_Softness_ev	0.1685630004214075
PM7_Chemical_Potential_ev	1.7045
PM7_Electronigativity_ev	-1.7045
PM7_Back_Donation_Energy_ev	-1.483125
PM7_Electrophilicity_ev	0.24486474926253687
OPENEYE_Name	3-methylbutanoate
SMILES	C(=O)(CC(C)C)[O-]
Canonical_SMILES	CC(CC(=O)O)C
InChI	1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1
InChI_3D	1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
AuxInfo	1/1/N:2,3,4,5,1,6,7/E:(1,2)(6,7)/F:m/E:m/rA:16nCCCCCO-OHHHHHHHHH/rB:;;s1;s2s3s4;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;
Duplicates	ChEBI48942;ChEBI188326_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48942.sdf