CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190805 (104692)

Formula C₁₀H₁₄O

MW 150.22

InChIKey KEXCNWISTVJVBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.654

PSA 17.07

MR 48.962

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.71508

PM7_Total_Energy_ev -1711.31617

PM7_Electronic_Energy_ev -8487.74193

PM7_Dipole_Debye 4.71265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.678

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 227.26

PM7_COSMO_Volue_cubic_ang 217.24

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 9.678

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 3.110408783020998

OPENEYE_Name (2~{E},4~{E},7~{E})-deca-2,4,7-trienal

SMILES C(=CC=O)C=CCC=CCC

Canonical_SMILES CC/C=C/C/C=C/C=C/C=O

InChI 1/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3

InChI_3D 1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3+,7-6+,9-8+

AuxInfo 1/0/N:8,10,6,5,9,4,3,1,2,7,11/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;s4s5;s6s8;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2,1.732,0;2.5,2.5981,0;0,-1.7321,0;4.5,2.5981,0;1,1.7321,0;3.5,2.5981,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;2.25,1.299,0;2.25,3.0311,0;-.25,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;1,1.2321,0;1,2.2321,0;3.5,2.0981,0;3.5,3.0981,0;

Duplicates ChEBI190805

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190805.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	KEXCNWISTVJVBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.654
PSA	17.07
MR	48.962
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.71508
PM7_Total_Energy_ev	-1711.31617
PM7_Electronic_Energy_ev	-8487.74193
PM7_Dipole_Debye	4.71265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.678
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	227.26
PM7_COSMO_Volue_cubic_ang	217.24
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	9.678
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	3.110408783020998
OPENEYE_Name	(2~{E},4~{E},7~{E})-deca-2,4,7-trienal
SMILES	C(=CC=O)C=CCC=CCC
Canonical_SMILES	CC/C=C/C/C=C/C=C/C=O
InChI	1/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3
InChI_3D	1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3+,7-6+,9-8+
AuxInfo	1/0/N:8,10,6,5,9,4,3,1,2,7,11/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;s4s5;s6s8;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2,1.732,0;2.5,2.5981,0;0,-1.7321,0;4.5,2.5981,0;1,1.7321,0;3.5,2.5981,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;2.25,1.299,0;2.25,3.0311,0;-.25,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;1,1.2321,0;1,2.2321,0;3.5,2.0981,0;3.5,3.0981,0;
Duplicates	ChEBI190805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190805.sdf