CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179804 (95748)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey IAGBQBDKOCVGCC-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 15

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 5.41

logP 5.0266

PSA 26.3

MR 79.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.04429

PM7_Total_Energy_ev -2962.23777

PM7_Electronic_Energy_ev -19725.72643

PM7_Dipole_Debye 2.36163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 364.83

PM7_COSMO_Volue_cubic_ang 375.3

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 10.773

PM7_Global_Hardness_ev 5.3865

PM7_Global_Softness_ev 0.185649308456326

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.346625

PM7_Electrophilicity_ev 1.781191891766453

OPENEYE_Name [(~{Z})-tetradec-5-enyl] acetate

SMILES C(=CCCCCOC(=O)C)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCOC(=O)C

InChI 1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3

InChI_3D 1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3/b11-10-

AuxInfo 1/0/N:5,4,8,11,13,14,12,9,6,1,2,7,10,15,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s7;s8;s9;s11;s12s13;s10;s15;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;3.5,-6.0622,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,-3.4641,0;1.5,-4.3301,0;3.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;3.067,-6.3122,0;3.933,-5.8122,0;3.75,-6.4952,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;

Duplicates ChEBI179804;ChEBI179814

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179804.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	IAGBQBDKOCVGCC-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	15
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	5.41
logP	5.0266
PSA	26.3
MR	79.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.04429
PM7_Total_Energy_ev	-2962.23777
PM7_Electronic_Energy_ev	-19725.72643
PM7_Dipole_Debye	2.36163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	364.83
PM7_COSMO_Volue_cubic_ang	375.3
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	10.773
PM7_Global_Hardness_ev	5.3865
PM7_Global_Softness_ev	0.185649308456326
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.346625
PM7_Electrophilicity_ev	1.781191891766453
OPENEYE_Name	[(~{Z})-tetradec-5-enyl] acetate
SMILES	C(=CCCCCOC(=O)C)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCOC(=O)C
InChI	1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3
InChI_3D	1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3/b11-10-
AuxInfo	1/0/N:5,4,8,11,13,14,12,9,6,1,2,7,10,15,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s7;s8;s9;s11;s12s13;s10;s15;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;3.5,-6.0622,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,-3.4641,0;1.5,-4.3301,0;3.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;3.067,-6.3122,0;3.933,-5.8122,0;3.75,-6.4952,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;
Duplicates	ChEBI179804;ChEBI179814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179804.sdf