CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187151 (101593)

Formula C₁₁H₁₆O

MW 164.25

InChIKey IYJQORLVRUQEIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 12

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 3.63

logP 3.0441

PSA 17.07

MR 53.769

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.99476

PM7_Total_Energy_ev -1861.3313

PM7_Electronic_Energy_ev -9729.03237

PM7_Dipole_Debye 5.29748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 244.59

PM7_COSMO_Volue_cubic_ang 240.04

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 3.2197410604192354

OPENEYE_Name (2~{E},4~{E},6~{E})-undeca-2,4,6-trienal

SMILES C(=CC=CCCCC)C=CC=O

Canonical_SMILES CCCC/C=C/C=C/C=C/C=O

InChI 1/C11H16O/c1-2-3-4-5-6-7-8-9-10-11-12/h5-11H,2-4H2,1H3

InChI_3D 1S/C11H16O/c1-2-3-4-5-6-7-8-9-10-11-12/h5-11H,2-4H2,1H3/b6-5+,8-7+,10-9+

AuxInfo 1/0/N:8,10,11,9,6,5,2,1,3,4,7,12/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;s6;s8;s9s10;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-4,-1.7321,0;-1.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.75,-.433,0;-1.75,-2.1651,0;-.25,3.0311,0;-6,-1.2321,0;-6,-2.2321,0;-6.5,-1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;

Duplicates ChEBI187151

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187151.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	IYJQORLVRUQEIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	12
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	3.63
logP	3.0441
PSA	17.07
MR	53.769
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.99476
PM7_Total_Energy_ev	-1861.3313
PM7_Electronic_Energy_ev	-9729.03237
PM7_Dipole_Debye	5.29748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	244.59
PM7_COSMO_Volue_cubic_ang	240.04
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	3.2197410604192354
OPENEYE_Name	(2~{E},4~{E},6~{E})-undeca-2,4,6-trienal
SMILES	C(=CC=CCCCC)C=CC=O
Canonical_SMILES	CCCC/C=C/C=C/C=C/C=O
InChI	1/C11H16O/c1-2-3-4-5-6-7-8-9-10-11-12/h5-11H,2-4H2,1H3
InChI_3D	1S/C11H16O/c1-2-3-4-5-6-7-8-9-10-11-12/h5-11H,2-4H2,1H3/b6-5+,8-7+,10-9+
AuxInfo	1/0/N:8,10,11,9,6,5,2,1,3,4,7,12/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;s6;s8;s9s10;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-4,-1.7321,0;-1.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.75,-.433,0;-1.75,-2.1651,0;-.25,3.0311,0;-6,-1.2321,0;-6,-2.2321,0;-6.5,-1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;
Duplicates	ChEBI187151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187151.sdf