CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35936 (11693)

Formula C₅H₈O₂

MW 100.12

InChIKey HVAMZGADVCBITI-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.23859

PM7_Total_Energy_ev -1312.82129

PM7_Electronic_Energy_ev -5088.61511

PM7_Dipole_Debye 1.64779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.481

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 145.69

PM7_COSMO_Volue_cubic_ang 133.93

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 10.481

PM7_Energy_Gap_ev 11.206

PM7_Global_Hardness_ev 5.603

PM7_Global_Softness_ev 0.17847581652686062

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.40075

PM7_Electrophilicity_ev 2.1234056755309654

OPENEYE_Name pent-4-enoic acid

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)/f/h6H

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:1,2,4,5,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:d1;;s2;s3s4;d3;s3;s1;s1;s2;s4;s4;s5;s5;s7;/rC:;1,0,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;3.5,2.5981,0;2,3.4641,0;-.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;2.25,3.8971,0;

Duplicates ChEBI35936

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35936.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	HVAMZGADVCBITI-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.23859
PM7_Total_Energy_ev	-1312.82129
PM7_Electronic_Energy_ev	-5088.61511
PM7_Dipole_Debye	1.64779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.481
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	145.69
PM7_COSMO_Volue_cubic_ang	133.93
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	10.481
PM7_Energy_Gap_ev	11.206
PM7_Global_Hardness_ev	5.603
PM7_Global_Softness_ev	0.17847581652686062
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.40075
PM7_Electrophilicity_ev	2.1234056755309654
OPENEYE_Name	pent-4-enoic acid
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)/f/h6H
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:1,2,4,5,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:d1;;s2;s3s4;d3;s3;s1;s1;s2;s4;s4;s5;s5;s7;/rC:;1,0,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;3.5,2.5981,0;2,3.4641,0;-.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;2.25,3.8971,0;
Duplicates	ChEBI35936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35936.sdf