CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179340 (95345)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey HVFBMRUBJRAFIN-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 -127.54464

PM7_Total_Energy_ev -2662.31931

PM7_Electronic_Energy_ev -17055.04569

PM7_Dipole_Debye 2.18598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev 1.068

PM7_COSMO_Area_square_ang 320.01

PM7_COSMO_Volue_cubic_ang 331

PM7_Electron_Affinity_ev -1.068

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 10.755

PM7_Global_Hardness_ev 5.3775

PM7_Global_Softness_ev 0.18596001859600186

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.344375

PM7_Electrophilicity_ev 1.726805230125523

OPENEYE_Name [(~{E})-dodec-4-enyl] acetate

SMILES C(=CCCCOC(=O)C)CCCCCCC

Canonical_SMILES CCCCCCC/C=C/CCCOC(=O)C

InChI 1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h9-10H,3-8,11-13H2,1-2H3

InChI_3D 1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h9-10H,3-8,11-13H2,1-2H3/b10-9+

AuxInfo 1/0/N:5,4,8,11,13,12,9,6,1,2,7,10,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s7;s8;s9;s11s12;s10;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;2.5,-4.3301,0;3,-5.1962,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;3,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;2.567,-5.4462,0;3.433,-4.9462,0;3.25,-5.6292,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;1.433,-3.2141,0;.567,-3.7141,0;

Duplicates ChEBI179340

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179340.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	HVFBMRUBJRAFIN-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	-127.54464
PM7_Total_Energy_ev	-2662.31931
PM7_Electronic_Energy_ev	-17055.04569
PM7_Dipole_Debye	2.18598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	1.068
PM7_COSMO_Area_square_ang	320.01
PM7_COSMO_Volue_cubic_ang	331
PM7_Electron_Affinity_ev	-1.068
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	10.755
PM7_Global_Hardness_ev	5.3775
PM7_Global_Softness_ev	0.18596001859600186
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.344375
PM7_Electrophilicity_ev	1.726805230125523
OPENEYE_Name	[(~{E})-dodec-4-enyl] acetate
SMILES	C(=CCCCOC(=O)C)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/CCCOC(=O)C
InChI	1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h9-10H,3-8,11-13H2,1-2H3
InChI_3D	1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h9-10H,3-8,11-13H2,1-2H3/b10-9+
AuxInfo	1/0/N:5,4,8,11,13,12,9,6,1,2,7,10,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s7;s8;s9;s11s12;s10;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;2.5,-4.3301,0;3,-5.1962,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;3,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;2.567,-5.4462,0;3.433,-4.9462,0;3.25,-5.6292,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;1.433,-3.2141,0;.567,-3.7141,0;
Duplicates	ChEBI179340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179340.sdf