CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195343 (108465)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey VXFUDBKSJKGONG-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.53627

PM7_Total_Energy_ev -3206.81962

PM7_Electronic_Energy_ev -25443.43504

PM7_Dipole_Debye 1.46206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev 0.872

PM7_COSMO_Area_square_ang 329.53

PM7_COSMO_Volue_cubic_ang 415.58

PM7_Electron_Affinity_ev -0.872

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 10.292

PM7_Global_Hardness_ev 5.146

PM7_Global_Softness_ev 0.194325689856199

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -1.2865

PM7_Electrophilicity_ev 1.774881072677808

OPENEYE_Name (5~{Z},8~{Z},15~{Z})-octadeca-5,8,15-trienoic acid

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

Canonical_SMILES CC/C=CCCCCC/C=CC/C=CCCCC(=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/h3-4,10-11,13-14H,2,5-9,12,15-17H2,1H3,(H,19,20)/f/h19H

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

AuxInfo 1/1/N:8,10,5,6,13,17,18,16,12,4,2,9,1,3,11,15,14,7,19,20/E:(19,20)/F:8,10,5,6,13,17,18,16,12,4,2,9,1,3,11,15,14,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s5s8;s3;s4;s6;s7;s11s14;s12;s13;s16s17;d7;s7;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;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;6,3.4641,0;5.5,2.5981,0;1.5,-4.3301,0;8,3.4641,0;-.5,.866,0;7,3.4641,0;0,-1.7321,0;.5,2.5981,0;4.5,2.5981,0;1,-3.4641,0;.5,-2.5981,0;1.5,2.5981,0;3.5,2.5981,0;2.5,2.5981,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;5.75,3.8971,0;5.75,2.1651,0;8,2.9641,0;8,3.9641,0;8.5,3.4641,0;-.933,.616,0;-.067,1.116,0;7,2.9641,0;7,3.9641,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;3.5,3.0981,0;3.5,2.0981,0;2.5,2.0981,0;2.5,3.0981,0;2.75,-4.7631,0;

Duplicates ChEBI195343

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195343.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	VXFUDBKSJKGONG-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.53627
PM7_Total_Energy_ev	-3206.81962
PM7_Electronic_Energy_ev	-25443.43504
PM7_Dipole_Debye	1.46206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	0.872
PM7_COSMO_Area_square_ang	329.53
PM7_COSMO_Volue_cubic_ang	415.58
PM7_Electron_Affinity_ev	-0.872
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	10.292
PM7_Global_Hardness_ev	5.146
PM7_Global_Softness_ev	0.194325689856199
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-1.2865
PM7_Electrophilicity_ev	1.774881072677808
OPENEYE_Name	(5~{Z},8~{Z},15~{Z})-octadeca-5,8,15-trienoic acid
SMILES	C(=CCCCC(=O)O)CC=CCCCCCC=CCC
Canonical_SMILES	CC/C=CCCCCC/C=CC/C=CCCCC(=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/h3-4,10-11,13-14H,2,5-9,12,15-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,10-11,13-14H,2,5-9,12,15-17H2,1H3,(H,19,20)/b4-3-,11-10-,14-13-
AuxInfo	1/1/N:8,10,5,6,13,17,18,16,12,4,2,9,1,3,11,15,14,7,19,20/E:(19,20)/F:8,10,5,6,13,17,18,16,12,4,2,9,1,3,11,15,14,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s5s8;s3;s4;s6;s7;s11s14;s12;s13;s16s17;d7;s7;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;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;6,3.4641,0;5.5,2.5981,0;1.5,-4.3301,0;8,3.4641,0;-.5,.866,0;7,3.4641,0;0,-1.7321,0;.5,2.5981,0;4.5,2.5981,0;1,-3.4641,0;.5,-2.5981,0;1.5,2.5981,0;3.5,2.5981,0;2.5,2.5981,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;5.75,3.8971,0;5.75,2.1651,0;8,2.9641,0;8,3.9641,0;8.5,3.4641,0;-.933,.616,0;-.067,1.116,0;7,2.9641,0;7,3.9641,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;3.5,3.0981,0;3.5,2.0981,0;2.5,2.0981,0;2.5,3.0981,0;2.75,-4.7631,0;
Duplicates	ChEBI195343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195343.sdf