CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179334 (95340)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey NLVAHXQJCLXFGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 4.42

logP 4.2464

PSA 26.3

MR 70.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.30462

PM7_Total_Energy_ev -2662.28122

PM7_Electronic_Energy_ev -16736.00637

PM7_Dipole_Debye 2.12412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev 1.011

PM7_COSMO_Area_square_ang 323.82

PM7_COSMO_Volue_cubic_ang 331.36

PM7_Electron_Affinity_ev -1.011

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 10.823

PM7_Global_Hardness_ev 5.4115

PM7_Global_Softness_ev 0.18479164741753673

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.352875

PM7_Electrophilicity_ev 1.78918971172503

OPENEYE_Name [(~{Z})-dodec-3-enyl] acetate

SMILES C(=CCCOC(=O)C)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCOC(=O)C

InChI 1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h10-11H,3-9,12-13H2,1-2H3

InChI_3D 1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h10-11H,3-9,12-13H2,1-2H3/b11-10-

AuxInfo 1/0/N:5,4,8,10,12,13,11,9,6,1,2,7,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9;s10;s11s12;s7;d3;s3s14;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;/rC:;-.5,-.866,0;2,-3.4641,0;2.5,-4.3301,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-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;-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;.933,-2.3481,0;.067,-2.8481,0;

Duplicates ChEBI179334;ChEBI179345

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179334.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	NLVAHXQJCLXFGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	4.42
logP	4.2464
PSA	26.3
MR	70.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.30462
PM7_Total_Energy_ev	-2662.28122
PM7_Electronic_Energy_ev	-16736.00637
PM7_Dipole_Debye	2.12412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	1.011
PM7_COSMO_Area_square_ang	323.82
PM7_COSMO_Volue_cubic_ang	331.36
PM7_Electron_Affinity_ev	-1.011
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	10.823
PM7_Global_Hardness_ev	5.4115
PM7_Global_Softness_ev	0.18479164741753673
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.352875
PM7_Electrophilicity_ev	1.78918971172503
OPENEYE_Name	[(~{Z})-dodec-3-enyl] acetate
SMILES	C(=CCCOC(=O)C)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCOC(=O)C
InChI	1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h10-11H,3-9,12-13H2,1-2H3
InChI_3D	1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h10-11H,3-9,12-13H2,1-2H3/b11-10-
AuxInfo	1/0/N:5,4,8,10,12,13,11,9,6,1,2,7,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9;s10;s11s12;s7;d3;s3s14;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;/rC:;-.5,-.866,0;2,-3.4641,0;2.5,-4.3301,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-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;-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;.933,-2.3481,0;.067,-2.8481,0;
Duplicates	ChEBI179334;ChEBI179345
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179334.sdf