CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191899 (105619)

Formula C₁₄H₂₄O

MW 208.34

InChIKey SKBKGBGBUQMBNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 15

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 3.73

logP 4.4384

PSA 17.07

MR 68.664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.67461

PM7_Total_Energy_ev -2338.78129

PM7_Electronic_Energy_ev -14839.06849

PM7_Dipole_Debye 3.0891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev 0.599

PM7_COSMO_Area_square_ang 302.83

PM7_COSMO_Volue_cubic_ang 316.92

PM7_Electron_Affinity_ev -0.599

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 10.226

PM7_Global_Hardness_ev 5.113

PM7_Global_Softness_ev 0.19557989438685702

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.27825

PM7_Electrophilicity_ev 1.9925871308429493

OPENEYE_Name (4~{E},9~{Z})-tetradeca-4,9-dienal

SMILES C(=CCCCC=CCCCC)CCC=O

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

InChI 1/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3

InChI_3D 1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3/b6-5-,11-10+

AuxInfo 1/0/N:6,12,14,10,4,3,9,13,8,2,1,7,11,5,15/rA:39nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4;s5s7;s6;s8s9;s10s12;d5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-4.5,-.866,0;-5,-1.7321,0;-1.5,2.5981,0;-9,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-3.5,-.866,0;-6,-1.7321,0;-1,1.7321,0;-8,-1.7321,0;-2.5,-.866,0;-7,-1.7321,0;-1,3.4641,0;.5,0,0;-.25,-1.299,0;-4.75,-.433,0;-4.75,-2.1651,0;-2,2.5981,0;-9,-1.2321,0;-9,-2.2321,0;-9.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-6,-1.2321,0;-6,-2.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-8,-2.2321,0;-8,-1.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-7,-1.2321,0;-7,-2.2321,0;

Duplicates ChEBI191899

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191899.sdf

Formula	C₁₄H₂₄O
MW	208.34
InChIKey	SKBKGBGBUQMBNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	15
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	3.73
logP	4.4384
PSA	17.07
MR	68.664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.67461
PM7_Total_Energy_ev	-2338.78129
PM7_Electronic_Energy_ev	-14839.06849
PM7_Dipole_Debye	3.0891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	0.599
PM7_COSMO_Area_square_ang	302.83
PM7_COSMO_Volue_cubic_ang	316.92
PM7_Electron_Affinity_ev	-0.599
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	10.226
PM7_Global_Hardness_ev	5.113
PM7_Global_Softness_ev	0.19557989438685702
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.27825
PM7_Electrophilicity_ev	1.9925871308429493
OPENEYE_Name	(4~{E},9~{Z})-tetradeca-4,9-dienal
SMILES	C(=CCCCC=CCCCC)CCC=O
Canonical_SMILES	CCCC/C=CCCC/C=C/CCC=O
InChI	1/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3
InChI_3D	1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3/b6-5-,11-10+
AuxInfo	1/0/N:6,12,14,10,4,3,9,13,8,2,1,7,11,5,15/rA:39nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4;s5s7;s6;s8s9;s10s12;d5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-4.5,-.866,0;-5,-1.7321,0;-1.5,2.5981,0;-9,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-3.5,-.866,0;-6,-1.7321,0;-1,1.7321,0;-8,-1.7321,0;-2.5,-.866,0;-7,-1.7321,0;-1,3.4641,0;.5,0,0;-.25,-1.299,0;-4.75,-.433,0;-4.75,-2.1651,0;-2,2.5981,0;-9,-1.2321,0;-9,-2.2321,0;-9.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-6,-1.2321,0;-6,-2.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-8,-2.2321,0;-8,-1.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-7,-1.2321,0;-7,-2.2321,0;
Duplicates	ChEBI191899
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191899.sdf