CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48946_s0 (14120)

Formula C₅H₉O₂

MW 101.12

InChIKey WLAMNBDJUVNPJU-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 2

Chiral_Centers 1

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 1.39

logP 1.1171

PSA 37.3

MR 27.9208

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.06287

PM7_Total_Energy_ev -1328.43664

PM7_Electronic_Energy_ev -5472.19327

PM7_Dipole_Debye 7.71156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.104

PM7_LUMO_Energy_ev 7.511

PM7_COSMO_Area_square_ang 142.02

PM7_COSMO_Volue_cubic_ang 136.66

PM7_Electron_Affinity_ev -7.511

PM7_Ionization_Energy_ev 4.104

PM7_Energy_Gap_ev 11.615

PM7_Global_Hardness_ev 5.8075

PM7_Global_Softness_ev 0.17219113215669393

PM7_Chemical_Potential_ev 1.7035

PM7_Electronigativity_ev -1.7035

PM7_Back_Donation_Energy_ev -1.451875

PM7_Electrophilicity_ev 0.24984177787343953

OPENEYE_Name (2~{S})-2-methylbutanoate

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

Canonical_SMILES C[C@H](C(=O)O)CC

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

InChI_3D 1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCCO-OHHHHHHHHH/rB:;;s2;s1s3s4;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;

Duplicates ChEBI48946_s0;ChEBI68632_s0;ChEBI145932

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48946_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48946_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48946_s0.sdf

Formula	C₅H₉O₂
MW	101.12
InChIKey	WLAMNBDJUVNPJU-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	2
Chiral_Centers	1
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	1.39
logP	1.1171
PSA	37.3
MR	27.9208
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.06287
PM7_Total_Energy_ev	-1328.43664
PM7_Electronic_Energy_ev	-5472.19327
PM7_Dipole_Debye	7.71156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.104
PM7_LUMO_Energy_ev	7.511
PM7_COSMO_Area_square_ang	142.02
PM7_COSMO_Volue_cubic_ang	136.66
PM7_Electron_Affinity_ev	-7.511
PM7_Ionization_Energy_ev	4.104
PM7_Energy_Gap_ev	11.615
PM7_Global_Hardness_ev	5.8075
PM7_Global_Softness_ev	0.17219113215669393
PM7_Chemical_Potential_ev	1.7035
PM7_Electronigativity_ev	-1.7035
PM7_Back_Donation_Energy_ev	-1.451875
PM7_Electrophilicity_ev	0.24984177787343953
OPENEYE_Name	(2~{S})-2-methylbutanoate
SMILES	C(=O)(C(C)CC)[O-]
Canonical_SMILES	C[C@H](C(=O)O)CC
InChI	1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1
InChI_3D	1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCCO-OHHHHHHHHH/rB:;;s2;s1s3s4;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;
Duplicates	ChEBI48946_s0;ChEBI68632_s0;ChEBI145932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48946_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48946_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48946_s0.sdf