CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41330 (13018)

Formula C₅H₁₀O₂

MW 102.13

InChIKey FKRCODPIKNYEAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.9595

PSA 26.3

MR 27.434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.59976

PM7_Total_Energy_ev -1340.40207

PM7_Electronic_Energy_ev -5569.70689

PM7_Dipole_Debye 1.99459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev 1.076

PM7_COSMO_Area_square_ang 150.85

PM7_COSMO_Volue_cubic_ang 137.51

PM7_Electron_Affinity_ev -1.076

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 11.779

PM7_Global_Hardness_ev 5.8895

PM7_Global_Softness_ev 0.16979370065370575

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.472375

PM7_Electrophilicity_ev 1.9670415357840225

OPENEYE_Name ethyl propanoate

SMILES C(=O)(CC)OCC

Canonical_SMILES CCOC(=O)CC

InChI 1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3

InChI_3D 1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3

AuxInfo 1/0/N:2,3,4,5,1,6,7/rA:17nCCCCCOOHHHHHHHHHH/rB:;;s1s2;s3;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-2.5,.866,0;-.5,-.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI41330

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41330.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	FKRCODPIKNYEAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.9595
PSA	26.3
MR	27.434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.59976
PM7_Total_Energy_ev	-1340.40207
PM7_Electronic_Energy_ev	-5569.70689
PM7_Dipole_Debye	1.99459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	1.076
PM7_COSMO_Area_square_ang	150.85
PM7_COSMO_Volue_cubic_ang	137.51
PM7_Electron_Affinity_ev	-1.076
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	11.779
PM7_Global_Hardness_ev	5.8895
PM7_Global_Softness_ev	0.16979370065370575
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.472375
PM7_Electrophilicity_ev	1.9670415357840225
OPENEYE_Name	ethyl propanoate
SMILES	C(=O)(CC)OCC
Canonical_SMILES	CCOC(=O)CC
InChI	1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
InChI_3D	1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
AuxInfo	1/0/N:2,3,4,5,1,6,7/rA:17nCCCCCOOHHHHHHHHHH/rB:;;s1s2;s3;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-2.5,.866,0;-.5,-.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI41330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41330.sdf