CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38390 (12313)

Formula C₁₈H₂₉O₂

MW 277.43

InChIKey WTMLOMJSCCOUNI-FYXKBLFDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.84158

PM7_Total_Energy_ev -3194.91125

PM7_Electronic_Energy_ev -23610.34191

PM7_Dipole_Debye 20.82958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.371

PM7_LUMO_Energy_ev 2.144

PM7_COSMO_Area_square_ang 357.71

PM7_COSMO_Volue_cubic_ang 414.8

PM7_Electron_Affinity_ev -2.144

PM7_Ionization_Energy_ev 4.371

PM7_Energy_Gap_ev 6.515

PM7_Global_Hardness_ev 3.2575

PM7_Global_Softness_ev 0.3069838833461243

PM7_Chemical_Potential_ev -1.1135

PM7_Electronigativity_ev 1.1135

PM7_Back_Donation_Energy_ev -0.814375

PM7_Electrophilicity_ev 0.19031193399846508

OPENEYE_Name (9~{E},11~{E},15~{E})-octadeca-9,11,15-trienoate

SMILES C(=CCCC=CCC)C=CCCCCCCCC(=O)[O-]

Canonical_SMILES CC/C=C/CC/C=C/C=C/CCCCCCCC(=O)O

InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1

InChI_3D 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3+,8-7+,10-9+

AuxInfo 1/1/N:8,11,5,6,12,9,3,1,2,4,10,14,16,18,17,15,13,7,19,20/E:(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s4;s5s8;s6s9;s7;s10;s13;s14;s15;s16s17;s7;d7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2,3.4641,0;1,3.4641,0;-4,-8.6603,0;3,1.732,0;0,1.7321,0;-.5,-2.5981,0;2.5,2.5981,0;.5,2.5981,0;-3.5,-7.7942,0;-1,-3.4641,0;-3,-6.9282,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-2,-5.1962,0;-3.5,-9.5263,0;-5,-8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;2.25,3.8971,0;.75,3.8971,0;2.567,1.482,0;3.433,1.982,0;3.25,1.299,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;2.067,2.3481,0;2.933,2.8481,0;.933,2.3481,0;.067,2.8481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.567,-5.4462,0;-2.433,-4.9462,0;

Duplicates ChEBI38390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38390.sdf

Formula	C₁₈H₂₉O₂
MW	277.43
InChIKey	WTMLOMJSCCOUNI-FYXKBLFDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.84158
PM7_Total_Energy_ev	-3194.91125
PM7_Electronic_Energy_ev	-23610.34191
PM7_Dipole_Debye	20.82958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.371
PM7_LUMO_Energy_ev	2.144
PM7_COSMO_Area_square_ang	357.71
PM7_COSMO_Volue_cubic_ang	414.8
PM7_Electron_Affinity_ev	-2.144
PM7_Ionization_Energy_ev	4.371
PM7_Energy_Gap_ev	6.515
PM7_Global_Hardness_ev	3.2575
PM7_Global_Softness_ev	0.3069838833461243
PM7_Chemical_Potential_ev	-1.1135
PM7_Electronigativity_ev	1.1135
PM7_Back_Donation_Energy_ev	-0.814375
PM7_Electrophilicity_ev	0.19031193399846508
OPENEYE_Name	(9~{E},11~{E},15~{E})-octadeca-9,11,15-trienoate
SMILES	C(=CCCC=CCC)C=CCCCCCCCC(=O)[O-]
Canonical_SMILES	CC/C=C/CC/C=C/C=C/CCCCCCCC(=O)O
InChI	1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3+,8-7+,10-9+
AuxInfo	1/1/N:8,11,5,6,12,9,3,1,2,4,10,14,16,18,17,15,13,7,19,20/E:(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s4;s5s8;s6s9;s7;s10;s13;s14;s15;s16s17;s7;d7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2,3.4641,0;1,3.4641,0;-4,-8.6603,0;3,1.732,0;0,1.7321,0;-.5,-2.5981,0;2.5,2.5981,0;.5,2.5981,0;-3.5,-7.7942,0;-1,-3.4641,0;-3,-6.9282,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-2,-5.1962,0;-3.5,-9.5263,0;-5,-8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;2.25,3.8971,0;.75,3.8971,0;2.567,1.482,0;3.433,1.982,0;3.25,1.299,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;2.067,2.3481,0;2.933,2.8481,0;.933,2.3481,0;.067,2.8481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.567,-5.4462,0;-2.433,-4.9462,0;
Duplicates	ChEBI38390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38390.sdf