CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187420 (101844)

Formula C₁₄H₂₄O

MW 208.34

InChIKey SZDKVVYLPIWQLJ-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 11

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 1

XLogP3 0

XLogP 5.03

logP 4.4384

PSA 17.07

MR 68.664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.53087

PM7_Total_Energy_ev -2338.62473

PM7_Electronic_Energy_ev -14395.49164

PM7_Dipole_Debye 2.88789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 307.08

PM7_COSMO_Volue_cubic_ang 314.97

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 2.182970707285897

OPENEYE_Name (11~{Z})-tetradeca-11,13-dienal

SMILES C=CC=CCCCCCCCCCC=O

Canonical_SMILES O=CCCCCCCCCC/C=CC=C

InChI 1/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,14H,1,5-13H2

InChI_3D 1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,14H,1,5-13H2/b4-3-

AuxInfo 1/0/N:1,2,3,4,6,8,10,12,14,13,11,9,7,5,15/rA:39nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d5;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;7.5,9.5263,0;3,1.7321,0;7,8.6603,0;3.5,2.5981,0;6.5,7.7942,0;4,3.4641,0;6,6.9282,0;4.5,4.3301,0;5.5,6.0622,0;5,5.1962,0;8.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;7.25,9.9593,0;2.567,1.9821,0;3.433,1.4821,0;7.433,8.4103,0;6.567,8.9103,0;3.067,2.8481,0;3.933,2.3481,0;6.933,7.5442,0;6.067,8.0442,0;3.567,3.7141,0;4.433,3.2141,0;6.433,6.6782,0;5.567,7.1782,0;4.067,4.5801,0;4.933,4.0801,0;5.933,5.8122,0;5.067,6.3122,0;4.567,5.4462,0;5.433,4.9462,0;

Duplicates ChEBI187420;ChEBI191881

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187420.sdf

Formula	C₁₄H₂₄O
MW	208.34
InChIKey	SZDKVVYLPIWQLJ-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	11
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	1
XLogP3	0
XLogP	5.03
logP	4.4384
PSA	17.07
MR	68.664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.53087
PM7_Total_Energy_ev	-2338.62473
PM7_Electronic_Energy_ev	-14395.49164
PM7_Dipole_Debye	2.88789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	307.08
PM7_COSMO_Volue_cubic_ang	314.97
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	2.182970707285897
OPENEYE_Name	(11~{Z})-tetradeca-11,13-dienal
SMILES	C=CC=CCCCCCCCCCC=O
Canonical_SMILES	O=CCCCCCCCCC/C=CC=C
InChI	1/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,14H,1,5-13H2
InChI_3D	1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,14H,1,5-13H2/b4-3-
AuxInfo	1/0/N:1,2,3,4,6,8,10,12,14,13,11,9,7,5,15/rA:39nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d5;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;7.5,9.5263,0;3,1.7321,0;7,8.6603,0;3.5,2.5981,0;6.5,7.7942,0;4,3.4641,0;6,6.9282,0;4.5,4.3301,0;5.5,6.0622,0;5,5.1962,0;8.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;7.25,9.9593,0;2.567,1.9821,0;3.433,1.4821,0;7.433,8.4103,0;6.567,8.9103,0;3.067,2.8481,0;3.933,2.3481,0;6.933,7.5442,0;6.067,8.0442,0;3.567,3.7141,0;4.433,3.2141,0;6.433,6.6782,0;5.567,7.1782,0;4.067,4.5801,0;4.933,4.0801,0;5.933,5.8122,0;5.067,6.3122,0;4.567,5.4462,0;5.433,4.9462,0;
Duplicates	ChEBI187420;ChEBI191881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187420.sdf