CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189925 (104038)

Formula C₁₇H₂₈O₂

MW 264.41

InChIKey DUOCBVNCDAEWTB-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 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 4.55

logP 4.9687

PSA 26.3

MR 83.696

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.37041

PM7_Total_Energy_ev -3056.64615

PM7_Electronic_Energy_ev -22678.82535

PM7_Dipole_Debye 2.01764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev 1.036

PM7_COSMO_Area_square_ang 335.46

PM7_COSMO_Volue_cubic_ang 394.21

PM7_Electron_Affinity_ev -1.036

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 1.6763258287028167

OPENEYE_Name methyl (7~{E},10~{E},13~{E})-hexadeca-7,10,13-trienoate

SMILES C(=CCC=CCCCCCC(=O)OC)CC=CCC

Canonical_SMILES CC/C=C/C/C=C/C/C=C/CCCCCC(=O)OC

InChI 1/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3

InChI_3D 1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3/b5-4+,8-7+,11-10+

AuxInfo 1/0/N:8,9,12,5,3,10,1,2,11,4,6,13,15,17,16,14,7,18,19/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s8;s6;s7;s13;s14;s15s16;d7;s7s9;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3,-8.6603,0;-1.5,4.3301,0;3,-10.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;2.5,-7.7942,0;1,-5.1962,0;2,-6.9282,0;1.5,-6.0622,0;4,-8.6603,0;2.5,-9.5263,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;2.567,-10.6423,0;3.433,-10.1423,0;3.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;2.933,-7.5442,0;2.067,-8.0442,0;.567,-5.4462,0;1.433,-4.9462,0;2.433,-6.6782,0;1.567,-7.1782,0;1.067,-6.3122,0;1.933,-5.8122,0;

Duplicates ChEBI189925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189925.sdf

Formula	C₁₇H₂₈O₂
MW	264.41
InChIKey	DUOCBVNCDAEWTB-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	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	4.55
logP	4.9687
PSA	26.3
MR	83.696
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.37041
PM7_Total_Energy_ev	-3056.64615
PM7_Electronic_Energy_ev	-22678.82535
PM7_Dipole_Debye	2.01764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	1.036
PM7_COSMO_Area_square_ang	335.46
PM7_COSMO_Volue_cubic_ang	394.21
PM7_Electron_Affinity_ev	-1.036
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	1.6763258287028167
OPENEYE_Name	methyl (7~{E},10~{E},13~{E})-hexadeca-7,10,13-trienoate
SMILES	C(=CCC=CCCCCCC(=O)OC)CC=CCC
Canonical_SMILES	CC/C=C/C/C=C/C/C=C/CCCCCC(=O)OC
InChI	1/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3
InChI_3D	1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3/b5-4+,8-7+,11-10+
AuxInfo	1/0/N:8,9,12,5,3,10,1,2,11,4,6,13,15,17,16,14,7,18,19/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s8;s6;s7;s13;s14;s15s16;d7;s7s9;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3,-8.6603,0;-1.5,4.3301,0;3,-10.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;2.5,-7.7942,0;1,-5.1962,0;2,-6.9282,0;1.5,-6.0622,0;4,-8.6603,0;2.5,-9.5263,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;2.567,-10.6423,0;3.433,-10.1423,0;3.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;2.933,-7.5442,0;2.067,-8.0442,0;.567,-5.4462,0;1.433,-4.9462,0;2.433,-6.6782,0;1.567,-7.1782,0;1.067,-6.3122,0;1.933,-5.8122,0;
Duplicates	ChEBI189925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189925.sdf