CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186886 (101369)

Formula C₈H₁₂O₂

MW 140.18

InChIKey KKCMFNUPOSVKRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 1.71

logP 1.5008

PSA 34.14

MR 40.496

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.15575

PM7_Total_Energy_ev -1734.70329

PM7_Electronic_Energy_ev -8059.07143

PM7_Dipole_Debye 4.70795

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.357

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 198.95

PM7_COSMO_Volue_cubic_ang 191.69

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 10.357

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -5.8175

PM7_Electronigativity_ev 5.8175

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 3.7276469049454786

OPENEYE_Name (~{E})-4-oxooct-2-enal

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

Canonical_SMILES CCCCC(=O)/C=C/C=O

InChI 1/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3

InChI_3D 1S/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+

AuxInfo 1/0/N:5,7,8,1,6,2,3,4,9,10/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:w1;s1;s2;;s4;s5;s6s7;d3;d4;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.7321,-2.4641,0;-.5,-2.5981,0;-1.866,-2.9641,0;-1,-3.4641,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.616,-2.5311,0;-2.116,-3.3971,0;-1.25,-3.8971,0;-.567,-3.7141,0;

Duplicates ChEBI186886

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186886.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186886.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186886.sdf

Formula	C₈H₁₂O₂
MW	140.18
InChIKey	KKCMFNUPOSVKRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	1.71
logP	1.5008
PSA	34.14
MR	40.496
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.15575
PM7_Total_Energy_ev	-1734.70329
PM7_Electronic_Energy_ev	-8059.07143
PM7_Dipole_Debye	4.70795
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.357
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	198.95
PM7_COSMO_Volue_cubic_ang	191.69
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	10.357
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-5.8175
PM7_Electronigativity_ev	5.8175
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	3.7276469049454786
OPENEYE_Name	(~{E})-4-oxooct-2-enal
SMILES	C(=CC(=O)CCCC)C=O
Canonical_SMILES	CCCCC(=O)/C=C/C=O
InChI	1/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3
InChI_3D	1S/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+
AuxInfo	1/0/N:5,7,8,1,6,2,3,4,9,10/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:w1;s1;s2;;s4;s5;s6s7;d3;d4;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.7321,-2.4641,0;-.5,-2.5981,0;-1.866,-2.9641,0;-1,-3.4641,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.616,-2.5311,0;-2.116,-3.3971,0;-1.25,-3.8971,0;-.567,-3.7141,0;
Duplicates	ChEBI186886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186886.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186886.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186886.sdf