CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186251 (100798)

Formula C₁₇H₂₈O₂

MW 264.41

InChIKey ZGIGZINMAOQWLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

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 3.01

logP 4.9687

PSA 26.3

MR 83.696

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.1195

PM7_Total_Energy_ev -3057.08844

PM7_Electronic_Energy_ev -23582.79454

PM7_Dipole_Debye 2.61716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev 0.865

PM7_COSMO_Area_square_ang 312.82

PM7_COSMO_Volue_cubic_ang 396.95

PM7_Electron_Affinity_ev -0.865

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 9.932

PM7_Global_Hardness_ev 4.966

PM7_Global_Softness_ev 0.2013693113169553

PM7_Chemical_Potential_ev -4.101

PM7_Electronigativity_ev 4.101

PM7_Back_Donation_Energy_ev -1.2415

PM7_Electrophilicity_ev 1.6933347764800644

OPENEYE_Name [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

SMILES C(=C(C)C)CCC(=CCCC(=CCOC(=O)C)C)C

Canonical_SMILES C/C(=CCC/C(=C/COC(=O)C)/C)/CCC=C(C)C

InChI 1/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3

InChI_3D 1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+

AuxInfo 1/0/N:8,9,10,11,12,13,14,1,16,2,17,3,15,4,5,6,7,18,19/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s7;s1;s2;s3;s5s13;s6s14;d7;s7s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;5,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;6,3.4641,0;-.5,.866,0;0,3.4641,0;3.5,4.3301,0;-1,1.7321,0;1,3.4641,0;4.5,2.5981,0;4.5,4.3301,0;.5,0,0;-1.25,3.8971,0;2.25,4.7631,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;6,2.9641,0;6,3.9641,0;6.5,3.4641,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;3.5,3.8301,0;3.5,4.8301,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;

Duplicates ChEBI186251

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186251.sdf

Formula	C₁₇H₂₈O₂
MW	264.41
InChIKey	ZGIGZINMAOQWLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
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	3.01
logP	4.9687
PSA	26.3
MR	83.696
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.1195
PM7_Total_Energy_ev	-3057.08844
PM7_Electronic_Energy_ev	-23582.79454
PM7_Dipole_Debye	2.61716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	0.865
PM7_COSMO_Area_square_ang	312.82
PM7_COSMO_Volue_cubic_ang	396.95
PM7_Electron_Affinity_ev	-0.865
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	9.932
PM7_Global_Hardness_ev	4.966
PM7_Global_Softness_ev	0.2013693113169553
PM7_Chemical_Potential_ev	-4.101
PM7_Electronigativity_ev	4.101
PM7_Back_Donation_Energy_ev	-1.2415
PM7_Electrophilicity_ev	1.6933347764800644
OPENEYE_Name	[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
SMILES	C(=C(C)C)CCC(=CCCC(=CCOC(=O)C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/COC(=O)C)/C)/CCC=C(C)C
InChI	1/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3
InChI_3D	1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
AuxInfo	1/0/N:8,9,10,11,12,13,14,1,16,2,17,3,15,4,5,6,7,18,19/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s7;s1;s2;s3;s5s13;s6s14;d7;s7s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;5,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;6,3.4641,0;-.5,.866,0;0,3.4641,0;3.5,4.3301,0;-1,1.7321,0;1,3.4641,0;4.5,2.5981,0;4.5,4.3301,0;.5,0,0;-1.25,3.8971,0;2.25,4.7631,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;6,2.9641,0;6,3.9641,0;6.5,3.4641,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;3.5,3.8301,0;3.5,4.8301,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;
Duplicates	ChEBI186251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186251.sdf