CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177695 (93955)

Formula C₁₆H₂₈O₂

MW 252.4

InChIKey ZZGJZGSVLNSDPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

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 0

XLogP3 0

XLogP 4.89

logP 4.8026

PSA 26.3

MR 79.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.19829

PM7_Total_Energy_ev -2934.54244

PM7_Electronic_Energy_ev -19071.78183

PM7_Dipole_Debye 2.39812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 1.008

PM7_COSMO_Area_square_ang 359.31

PM7_COSMO_Volue_cubic_ang 369.93

PM7_Electron_Affinity_ev -1.008

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 10.626

PM7_Global_Hardness_ev 5.313

PM7_Global_Softness_ev 0.18821757952192736

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.32825

PM7_Electrophilicity_ev 1.7441205533596837

OPENEYE_Name [(9~{Z},12~{E})-tetradeca-9,12-dienyl] acetate

SMILES C(=CCC=CCCCCCCCCOC(=O)C)C

Canonical_SMILES C/C=C/C/C=CCCCCCCCCOC(=O)C

InChI 1/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3

InChI_3D 1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3+,7-6-

AuxInfo 1/0/N:6,7,1,2,8,3,4,9,10,11,12,13,14,15,16,5,17,18/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s5;s2s3;s4;s9;s10;s11;s12;s13;s14;s15;d5;s5s16;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;4,-12.1244,0;-.5,.866,0;4.5,-12.9904,0;0,-1.7321,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;3,-12.1244,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;4.067,-13.2404,0;4.933,-12.7404,0;4.75,-13.4234,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;2.567,-8.9103,0;3.433,-8.4103,0;3.067,-9.7763,0;3.933,-9.2763,0;3.567,-10.6423,0;4.433,-10.1423,0;

Duplicates ChEBI177695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177695.sdf

Formula	C₁₆H₂₈O₂
MW	252.4
InChIKey	ZZGJZGSVLNSDPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
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	0
XLogP3	0
XLogP	4.89
logP	4.8026
PSA	26.3
MR	79.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.19829
PM7_Total_Energy_ev	-2934.54244
PM7_Electronic_Energy_ev	-19071.78183
PM7_Dipole_Debye	2.39812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	1.008
PM7_COSMO_Area_square_ang	359.31
PM7_COSMO_Volue_cubic_ang	369.93
PM7_Electron_Affinity_ev	-1.008
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	10.626
PM7_Global_Hardness_ev	5.313
PM7_Global_Softness_ev	0.18821757952192736
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.32825
PM7_Electrophilicity_ev	1.7441205533596837
OPENEYE_Name	[(9~{Z},12~{E})-tetradeca-9,12-dienyl] acetate
SMILES	C(=CCC=CCCCCCCCCOC(=O)C)C
Canonical_SMILES	C/C=C/C/C=CCCCCCCCCOC(=O)C
InChI	1/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3
InChI_3D	1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3+,7-6-
AuxInfo	1/0/N:6,7,1,2,8,3,4,9,10,11,12,13,14,15,16,5,17,18/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s5;s2s3;s4;s9;s10;s11;s12;s13;s14;s15;d5;s5s16;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;4,-12.1244,0;-.5,.866,0;4.5,-12.9904,0;0,-1.7321,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;3,-12.1244,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;4.067,-13.2404,0;4.933,-12.7404,0;4.75,-13.4234,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;2.567,-8.9103,0;3.433,-8.4103,0;3.067,-9.7763,0;3.933,-9.2763,0;3.567,-10.6423,0;4.433,-10.1423,0;
Duplicates	ChEBI177695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177695.sdf