CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180175 (96088)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey FEWFGHQMEYATJR-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 4.8

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.53196

PM7_Total_Energy_ev -3206.86635

PM7_Electronic_Energy_ev -25183.07796

PM7_Dipole_Debye 2.22517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 334.01

PM7_COSMO_Volue_cubic_ang 417.78

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 10.241

PM7_Global_Hardness_ev 5.1205

PM7_Global_Softness_ev 0.19529342837613514

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.280125

PM7_Electrophilicity_ev 1.8788577531491066

OPENEYE_Name (3~{E},9~{Z},12~{Z})-octadeca-3,9,12-trienoic acid

SMILES C(=CCCCCC=CCC(=O)O)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCC/C=C/CC(=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/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(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/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15+

AuxInfo 1/1/N:8,14,18,16,12,5,2,9,1,4,11,15,17,13,6,3,10,7,19,20/E:(19,20)/F:8,14,18,16,12,5,2,9,1,4,11,15,17,13,6,3,10,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;s1s2;s3s7;s4;s5;s6;s8;s11;s12;s13s15;s14s16;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;1.5,-6.0622,0;-.5,-.866,0;-.5,2.5981,0;2,-5.1962,0;2.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;2,-6.9282,0;0,-1.7321,0;.5,2.5981,0;1.5,-4.3301,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;1,-6.0622,0;-1,-.866,0;-.75,3.0311,0;2.5,-5.1962,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;2.433,-6.6782,0;1.567,-7.1782,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;1.067,-4.5801,0;1.933,-4.0801,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;.567,-3.7141,0;1.433,-3.2141,0;2.5,3.0981,0;2.5,2.0981,0;3.75,-8.2272,0;

Duplicates ChEBI180175

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180175.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180175.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180175.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	FEWFGHQMEYATJR-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	4.8
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.53196
PM7_Total_Energy_ev	-3206.86635
PM7_Electronic_Energy_ev	-25183.07796
PM7_Dipole_Debye	2.22517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	334.01
PM7_COSMO_Volue_cubic_ang	417.78
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	10.241
PM7_Global_Hardness_ev	5.1205
PM7_Global_Softness_ev	0.19529342837613514
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.280125
PM7_Electrophilicity_ev	1.8788577531491066
OPENEYE_Name	(3~{E},9~{Z},12~{Z})-octadeca-3,9,12-trienoic acid
SMILES	C(=CCCCCC=CCC(=O)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCC/C=C/CC(=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/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(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/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15+
AuxInfo	1/1/N:8,14,18,16,12,5,2,9,1,4,11,15,17,13,6,3,10,7,19,20/E:(19,20)/F:8,14,18,16,12,5,2,9,1,4,11,15,17,13,6,3,10,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;s1s2;s3s7;s4;s5;s6;s8;s11;s12;s13s15;s14s16;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;1.5,-6.0622,0;-.5,-.866,0;-.5,2.5981,0;2,-5.1962,0;2.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;2,-6.9282,0;0,-1.7321,0;.5,2.5981,0;1.5,-4.3301,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;1,-6.0622,0;-1,-.866,0;-.75,3.0311,0;2.5,-5.1962,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;2.433,-6.6782,0;1.567,-7.1782,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;1.067,-4.5801,0;1.933,-4.0801,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;.567,-3.7141,0;1.433,-3.2141,0;2.5,3.0981,0;2.5,2.0981,0;3.75,-8.2272,0;
Duplicates	ChEBI180175
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180175.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180175.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180175.sdf