CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180298_s0 (96172)

Formula C₈H₁₄O₂

MW 142.2

InChIKey PYWFGGNTBVBZAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.2926

PSA 37.3

MR 41.4578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.29837

PM7_Total_Energy_ev -1761.95301

PM7_Electronic_Energy_ev -8669.29042

PM7_Dipole_Debye 2.08002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.313

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 203.2

PM7_COSMO_Volue_cubic_ang 200.52

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 10.313

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -5.5095

PM7_Electronigativity_ev 5.5095

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 3.159632585614656

OPENEYE_Name (~{E},4~{S})-4-hydroxyoct-2-enal

SMILES C(=CC(CCCC)O)C=O

Canonical_SMILES CCCC[C@@H](/C=C/C=O)O

InChI 1/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3

InChI_3D 1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3/b6-4+/t8-/m0/s1

AuxInfo 1/0/N:4,5,6,1,7,2,3,8,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;;s4;s5;s6;s2s7;d3;s8;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;-.5,.866,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;

Duplicates ChEBI180298_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180298_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180298_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180298_s0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	PYWFGGNTBVBZAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.2926
PSA	37.3
MR	41.4578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.29837
PM7_Total_Energy_ev	-1761.95301
PM7_Electronic_Energy_ev	-8669.29042
PM7_Dipole_Debye	2.08002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.313
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	203.2
PM7_COSMO_Volue_cubic_ang	200.52
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	10.313
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-5.5095
PM7_Electronigativity_ev	5.5095
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	3.159632585614656
OPENEYE_Name	(~{E},4~{S})-4-hydroxyoct-2-enal
SMILES	C(=CC(CCCC)O)C=O
Canonical_SMILES	CCCC[C@@H](/C=C/C=O)O
InChI	1/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3
InChI_3D	1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3/b6-4+/t8-/m0/s1
AuxInfo	1/0/N:4,5,6,1,7,2,3,8,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;;s4;s5;s6;s2s7;d3;s8;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;-.5,.866,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;
Duplicates	ChEBI180298_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180298_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180298_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180298_s0.sdf