CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32110 (10042)

Formula C₁₇H₃₀O₂

MW 266.42

InChIKey FYQGBXGJFWXIPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.42

logP 4.9045

PSA 26.3

MR 84.17

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.21896

PM7_Total_Energy_ev -3084.54577

PM7_Electronic_Energy_ev -22690.11087

PM7_Dipole_Debye 2.61101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 347.76

PM7_COSMO_Volue_cubic_ang 390.33

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.705476222074762

OPENEYE_Name ethyl (2~{E},4~{E},7~{S})-3,7,11-trimethyldodeca-2,4-dienoate

SMILES C(=CCC(C)CCCC(C)C)C(=CC(=O)OCC)C

Canonical_SMILES CCOC(=O)/C=C(/C=C/C[C@H](CCCC(C)C)C)C

InChI 1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3

InChI_3D 1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1

AuxInfo 1/0/N:7,8,9,10,6,15,12,3,13,14,11,1,2,16,17,4,5,18,19/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;s4;;;;;s3;;s12;s12;s7;s8s9s13;s10s11s14;d5;s5s15;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;3.5,2.5981,0;1.634,-6.5622,0;3,-6.9282,0;1.366,-2.0981,0;0,-1.7321,0;1.5,-4.3301,0;2,-5.1962,0;1,-3.4641,0;2.5,2.5981,0;2.5,-6.0622,0;.5,-2.5981,0;1.5,.866,0;1.5,2.5981,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.5,2.0981,0;3.5,3.0981,0;4,2.5981,0;1.884,-6.9952,0;1.384,-6.1292,0;1.201,-6.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,3.0981,0;2.5,2.0981,0;2.933,-5.8122,0;.067,-2.8481,0;

Duplicates ChEBI32110;ChEBI39234_s0;ChEBI39235

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32110.sdf

Formula	C₁₇H₃₀O₂
MW	266.42
InChIKey	FYQGBXGJFWXIPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.42
logP	4.9045
PSA	26.3
MR	84.17
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.21896
PM7_Total_Energy_ev	-3084.54577
PM7_Electronic_Energy_ev	-22690.11087
PM7_Dipole_Debye	2.61101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	347.76
PM7_COSMO_Volue_cubic_ang	390.33
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.705476222074762
OPENEYE_Name	ethyl (2~{E},4~{E},7~{S})-3,7,11-trimethyldodeca-2,4-dienoate
SMILES	C(=CCC(C)CCCC(C)C)C(=CC(=O)OCC)C
Canonical_SMILES	CCOC(=O)/C=C(/C=C/C[C@H](CCCC(C)C)C)C
InChI	1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3
InChI_3D	1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1
AuxInfo	1/0/N:7,8,9,10,6,15,12,3,13,14,11,1,2,16,17,4,5,18,19/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;s4;;;;;s3;;s12;s12;s7;s8s9s13;s10s11s14;d5;s5s15;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;3.5,2.5981,0;1.634,-6.5622,0;3,-6.9282,0;1.366,-2.0981,0;0,-1.7321,0;1.5,-4.3301,0;2,-5.1962,0;1,-3.4641,0;2.5,2.5981,0;2.5,-6.0622,0;.5,-2.5981,0;1.5,.866,0;1.5,2.5981,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.5,2.0981,0;3.5,3.0981,0;4,2.5981,0;1.884,-6.9952,0;1.384,-6.1292,0;1.201,-6.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,3.0981,0;2.5,2.0981,0;2.933,-5.8122,0;.067,-2.8481,0;
Duplicates	ChEBI32110;ChEBI39234_s0;ChEBI39235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32110.sdf