CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179479 (95466)

Formula C₁₄H₂₆O

MW 210.36

InChIKey XAFLGQFKKHZYMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

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 0

XLogP3 0

XLogP 4.79

logP 4.6624

PSA 17.07

MR 69.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.75925

PM7_Total_Energy_ev -2366.50075

PM7_Electronic_Energy_ev -15001.00314

PM7_Dipole_Debye 2.75909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev 0.607

PM7_COSMO_Area_square_ang 311.81

PM7_COSMO_Volue_cubic_ang 320.29

PM7_Electron_Affinity_ev -0.607

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 10.275

PM7_Global_Hardness_ev 5.1375

PM7_Global_Softness_ev 0.19464720194647203

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -1.284375

PM7_Electrophilicity_ev 1.9976087834549878

OPENEYE_Name (~{Z})-tetradec-8-enal

SMILES C(=CCCCCCCC=O)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCC=O

InChI 1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3

InChI_3D 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3/b7-6-

AuxInfo 1/0/N:4,8,12,9,5,1,2,6,10,13,14,11,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11s13;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;3,-6.9282,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.5,-7.7942,0;.5,0,0;-1,-.866,0;3.5,-6.9282,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;

Duplicates ChEBI179479

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179479.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	XAFLGQFKKHZYMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
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	0
XLogP3	0
XLogP	4.79
logP	4.6624
PSA	17.07
MR	69.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.75925
PM7_Total_Energy_ev	-2366.50075
PM7_Electronic_Energy_ev	-15001.00314
PM7_Dipole_Debye	2.75909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	0.607
PM7_COSMO_Area_square_ang	311.81
PM7_COSMO_Volue_cubic_ang	320.29
PM7_Electron_Affinity_ev	-0.607
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	10.275
PM7_Global_Hardness_ev	5.1375
PM7_Global_Softness_ev	0.19464720194647203
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-1.284375
PM7_Electrophilicity_ev	1.9976087834549878
OPENEYE_Name	(~{Z})-tetradec-8-enal
SMILES	C(=CCCCCCCC=O)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCC=O
InChI	1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3
InChI_3D	1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3/b7-6-
AuxInfo	1/0/N:4,8,12,9,5,1,2,6,10,13,14,11,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11s13;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;3,-6.9282,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.5,-7.7942,0;.5,0,0;-1,-.866,0;3.5,-6.9282,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;
Duplicates	ChEBI179479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179479.sdf