CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35935 (11692)

Formula C₅H₇O₂

MW 99.11

InChIKey HVAMZGADVCBITI-VALKLIKZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 4

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 0.88

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.32601

PM7_Total_Energy_ev -1300.71368

PM7_Electronic_Energy_ev -4884.34845

PM7_Dipole_Debye 9.73302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.395

PM7_LUMO_Energy_ev 4.014

PM7_COSMO_Area_square_ang 143.3

PM7_COSMO_Volue_cubic_ang 131.51

PM7_Electron_Affinity_ev -4.014

PM7_Ionization_Energy_ev 4.395

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -0.1905

PM7_Electronigativity_ev 0.1905

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 0.004315643952907599

OPENEYE_Name pent-4-enoate

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

Canonical_SMILES C=CCCC(=O)O

InChI 1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1/fC5H7O2/q-1

InChI_3D 1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)

AuxInfo 1/1/N:1,2,4,5,3,6,7/E:(6,7)/F:m/E:m/rA:14nCCCCCO-OHHHHHHH/rB:d1;;s2;s3s4;s3;d3;s1;s1;s2;s4;s4;s5;s5;/rC:;1,0,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;2,3.4641,0;3.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;

Duplicates ChEBI35935

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35935.sdf

Formula	C₅H₇O₂
MW	99.11
InChIKey	HVAMZGADVCBITI-VALKLIKZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	4
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	0.88
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.32601
PM7_Total_Energy_ev	-1300.71368
PM7_Electronic_Energy_ev	-4884.34845
PM7_Dipole_Debye	9.73302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.395
PM7_LUMO_Energy_ev	4.014
PM7_COSMO_Area_square_ang	143.3
PM7_COSMO_Volue_cubic_ang	131.51
PM7_Electron_Affinity_ev	-4.014
PM7_Ionization_Energy_ev	4.395
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-0.1905
PM7_Electronigativity_ev	0.1905
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	0.004315643952907599
OPENEYE_Name	pent-4-enoate
SMILES	C=CCCC(=O)[O-]
Canonical_SMILES	C=CCCC(=O)O
InChI	1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1/fC5H7O2/q-1
InChI_3D	1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
AuxInfo	1/1/N:1,2,4,5,3,6,7/E:(6,7)/F:m/E:m/rA:14nCCCCCO-OHHHHHHH/rB:d1;;s2;s3s4;s3;d3;s1;s1;s2;s4;s4;s5;s5;/rC:;1,0,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;2,3.4641,0;3.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;
Duplicates	ChEBI35935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35935.sdf