CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179798 (95743)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey LYRFGKLXONDIAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.0266

PSA 26.3

MR 79.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.24051

PM7_Total_Energy_ev -2962.19677

PM7_Electronic_Energy_ev -22305.23509

PM7_Dipole_Debye 2.00303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev 1.125

PM7_COSMO_Area_square_ang 327.26

PM7_COSMO_Volue_cubic_ang 386.33

PM7_Electron_Affinity_ev -1.125

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 10.685

PM7_Global_Hardness_ev 5.3425

PM7_Global_Softness_ev 0.18717828731867103

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -1.335625

PM7_Electrophilicity_ev 1.6646987599438465

OPENEYE_Name ethyl (~{E})-tetradec-7-enoate

SMILES C(=CCCCCCC)CCCCCC(=O)OCC

Canonical_SMILES CCCCCC/C=C/CCCCCC(=O)OCC

InChI 1/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h9-10H,3-8,11-15H2,1-2H3

InChI_3D 1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h9-10H,3-8,11-15H2,1-2H3/b10-9+

AuxInfo 1/0/N:4,5,9,16,13,15,11,7,2,1,6,10,14,12,8,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-5,6.9282,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-4.5,6.0622,0;-2.5,6.0622,0;-4,5.1962,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-5.433,6.6782,0;-4.567,7.1782,0;-5.25,7.3612,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-4.067,6.3122,0;-4.933,5.8122,0;

Duplicates ChEBI179798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179798.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	LYRFGKLXONDIAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.0266
PSA	26.3
MR	79.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.24051
PM7_Total_Energy_ev	-2962.19677
PM7_Electronic_Energy_ev	-22305.23509
PM7_Dipole_Debye	2.00303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	1.125
PM7_COSMO_Area_square_ang	327.26
PM7_COSMO_Volue_cubic_ang	386.33
PM7_Electron_Affinity_ev	-1.125
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	10.685
PM7_Global_Hardness_ev	5.3425
PM7_Global_Softness_ev	0.18717828731867103
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-1.335625
PM7_Electrophilicity_ev	1.6646987599438465
OPENEYE_Name	ethyl (~{E})-tetradec-7-enoate
SMILES	C(=CCCCCCC)CCCCCC(=O)OCC
Canonical_SMILES	CCCCCC/C=C/CCCCCC(=O)OCC
InChI	1/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h9-10H,3-8,11-15H2,1-2H3
InChI_3D	1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h9-10H,3-8,11-15H2,1-2H3/b10-9+
AuxInfo	1/0/N:4,5,9,16,13,15,11,7,2,1,6,10,14,12,8,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-5,6.9282,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-4.5,6.0622,0;-2.5,6.0622,0;-4,5.1962,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-5.433,6.6782,0;-4.567,7.1782,0;-5.25,7.3612,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-4.067,6.3122,0;-4.933,5.8122,0;
Duplicates	ChEBI179798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179798.sdf