CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180178 (96089)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey PGJFZEZVGMGXJZ-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 1

XLogP3 0

XLogP 5.62

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.24736

PM7_Total_Energy_ev -3207.17064

PM7_Electronic_Energy_ev -21231.11528

PM7_Dipole_Debye 1.60924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 391.92

PM7_COSMO_Volue_cubic_ang 402.75

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.276802184320766

OPENEYE_Name (10~{E},12~{E},14~{E})-octadeca-10,12,14-trienoic acid

SMILES C(=CC=CCCCCCCCCC(=O)O)C=CCCC

Canonical_SMILES CCC/C=C/C=C/C=C/CCCCCCCCC(=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/h4-9H,2-3,10-17H2,1H3,(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/h4-9H,2-3,10-17H2,1H3,(H,19,20)/b5-4+,7-6+,9-8+

AuxInfo 1/1/N:8,12,9,5,3,1,2,4,6,10,13,15,17,18,16,14,11,7,19,20/E:(19,20)/F:8,12,9,5,3,1,2,4,6,10,13,15,17,18,16,14,11,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s5;s6;s7;s8s9;s10;s11;s13;s14;s15;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:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;4,-10.3923,0;-3,3.4641,0;-2,1.7321,0;0,-3.4641,0;3.5,-9.5263,0;-2.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;1,-5.1962,0;2.5,-7.7942,0;1.5,-6.0622,0;2,-6.9282,0;3.5,-11.2583,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;3.067,-9.7763,0;3.933,-9.2763,0;-2.933,2.3481,0;-2.067,2.8481,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;5.25,-10.8253,0;

Duplicates ChEBI180178

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180178.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	PGJFZEZVGMGXJZ-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	1
XLogP3	0
XLogP	5.62
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.24736
PM7_Total_Energy_ev	-3207.17064
PM7_Electronic_Energy_ev	-21231.11528
PM7_Dipole_Debye	1.60924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	391.92
PM7_COSMO_Volue_cubic_ang	402.75
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.276802184320766
OPENEYE_Name	(10~{E},12~{E},14~{E})-octadeca-10,12,14-trienoic acid
SMILES	C(=CC=CCCCCCCCCC(=O)O)C=CCCC
Canonical_SMILES	CCC/C=C/C=C/C=C/CCCCCCCCC(=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/h4-9H,2-3,10-17H2,1H3,(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/h4-9H,2-3,10-17H2,1H3,(H,19,20)/b5-4+,7-6+,9-8+
AuxInfo	1/1/N:8,12,9,5,3,1,2,4,6,10,13,15,17,18,16,14,11,7,19,20/E:(19,20)/F:8,12,9,5,3,1,2,4,6,10,13,15,17,18,16,14,11,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s5;s6;s7;s8s9;s10;s11;s13;s14;s15;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:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;4,-10.3923,0;-3,3.4641,0;-2,1.7321,0;0,-3.4641,0;3.5,-9.5263,0;-2.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;1,-5.1962,0;2.5,-7.7942,0;1.5,-6.0622,0;2,-6.9282,0;3.5,-11.2583,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;3.067,-9.7763,0;3.933,-9.2763,0;-2.933,2.3481,0;-2.067,2.8481,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;5.25,-10.8253,0;
Duplicates	ChEBI180178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180178.sdf