CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179337 (95343)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey SUCYDSJQVVGOIW-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 -127.04314

PM7_Total_Energy_ev -2662.31801

PM7_Electronic_Energy_ev -16658.73719

PM7_Dipole_Debye 1.99175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 324.34

PM7_COSMO_Volue_cubic_ang 331.62

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 10.695

PM7_Global_Hardness_ev 5.3475

PM7_Global_Softness_ev 0.18700327255726976

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -1.336875

PM7_Electrophilicity_ev 1.7599422393641888

OPENEYE_Name [(~{Z})-dodec-8-enyl] acetate

SMILES C(=CCCCCCCCOC(=O)C)CCC

Canonical_SMILES CCC/C=CCCCCCCCOC(=O)C

InChI 1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3

InChI_3D 1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3/b6-5-

AuxInfo 1/0/N:5,4,8,6,1,2,7,9,10,11,12,13,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5s6;s7;s9;s10;s11;s12;s13;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;3,-8.6603,0;3.5,-9.5263,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;3.067,-9.7763,0;3.933,-9.2763,0;3.75,-9.9593,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;

Duplicates ChEBI179337;ChEBI179343

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179337.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179337.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179337.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	SUCYDSJQVVGOIW-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	-127.04314
PM7_Total_Energy_ev	-2662.31801
PM7_Electronic_Energy_ev	-16658.73719
PM7_Dipole_Debye	1.99175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	324.34
PM7_COSMO_Volue_cubic_ang	331.62
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	10.695
PM7_Global_Hardness_ev	5.3475
PM7_Global_Softness_ev	0.18700327255726976
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-1.336875
PM7_Electrophilicity_ev	1.7599422393641888
OPENEYE_Name	[(~{Z})-dodec-8-enyl] acetate
SMILES	C(=CCCCCCCCOC(=O)C)CCC
Canonical_SMILES	CCC/C=CCCCCCCCOC(=O)C
InChI	1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3
InChI_3D	1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3/b6-5-
AuxInfo	1/0/N:5,4,8,6,1,2,7,9,10,11,12,13,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5s6;s7;s9;s10;s11;s12;s13;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;3,-8.6603,0;3.5,-9.5263,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;3.067,-9.7763,0;3.933,-9.2763,0;3.75,-9.9593,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;
Duplicates	ChEBI179337;ChEBI179343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179337.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179337.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179337.sdf