CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179346 (95346)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey ANBOMSJGDBBKMR-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 12

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 4.9

logP 4.2464

PSA 26.3

MR 70.223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.93693

PM7_Total_Energy_ev -2662.19646

PM7_Electronic_Energy_ev -16417.70922

PM7_Dipole_Debye 2.15106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev 1.003

PM7_COSMO_Area_square_ang 328.58

PM7_COSMO_Volue_cubic_ang 332.7

PM7_Electron_Affinity_ev -1.003

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 11.14

PM7_Global_Hardness_ev 5.57

PM7_Global_Softness_ev 0.17953321364452424

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.3925

PM7_Electrophilicity_ev 1.872306014362657

OPENEYE_Name dodec-11-enyl acetate

SMILES C=CCCCCCCCCCCOC(=O)C

Canonical_SMILES C=CCCCCCCCCCCOC(=O)C

InChI 1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3

InChI_3D 1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3

AuxInfo 1/0/N:1,4,2,5,6,7,8,9,10,11,12,13,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;d3;s3s14;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;7.5,9.5263,0;8,10.3923,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;8,8.6603,0;6.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.433,10.1423,0;7.567,10.6423,0;8.25,10.8253,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;5.933,7.5442,0;5.067,8.0442,0;6.433,8.4103,0;5.567,8.9103,0;

Duplicates ChEBI179346

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179346.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	ANBOMSJGDBBKMR-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	12
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	4.9
logP	4.2464
PSA	26.3
MR	70.223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.93693
PM7_Total_Energy_ev	-2662.19646
PM7_Electronic_Energy_ev	-16417.70922
PM7_Dipole_Debye	2.15106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	1.003
PM7_COSMO_Area_square_ang	328.58
PM7_COSMO_Volue_cubic_ang	332.7
PM7_Electron_Affinity_ev	-1.003
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	11.14
PM7_Global_Hardness_ev	5.57
PM7_Global_Softness_ev	0.17953321364452424
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.3925
PM7_Electrophilicity_ev	1.872306014362657
OPENEYE_Name	dodec-11-enyl acetate
SMILES	C=CCCCCCCCCCCOC(=O)C
Canonical_SMILES	C=CCCCCCCCCCCOC(=O)C
InChI	1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3
InChI_3D	1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3
AuxInfo	1/0/N:1,4,2,5,6,7,8,9,10,11,12,13,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;d3;s3s14;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;7.5,9.5263,0;8,10.3923,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;8,8.6603,0;6.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.433,10.1423,0;7.567,10.6423,0;8.25,10.8253,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;5.933,7.5442,0;5.067,8.0442,0;6.433,8.4103,0;5.567,8.9103,0;
Duplicates	ChEBI179346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179346.sdf