CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183601 (98405)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey ZODRLJLUCBBQSJ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

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 5.45

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.86886

PM7_Total_Energy_ev -3234.60139

PM7_Electronic_Energy_ev -25468.42734

PM7_Dipole_Debye 1.89797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev 0.829

PM7_COSMO_Area_square_ang 344.39

PM7_COSMO_Volue_cubic_ang 423.64

PM7_Electron_Affinity_ev -0.829

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 10.404

PM7_Global_Hardness_ev 5.202

PM7_Global_Softness_ev 0.1922337562475971

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.3005

PM7_Electrophilicity_ev 1.8380554594386775

OPENEYE_Name (10~{Z},13~{Z})-octadeca-10,13-dienoic acid

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

Canonical_SMILES CCCC/C=CC/C=CCCCCCCCCC(=O)O

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20)/b6-5-,9-8-

AuxInfo 1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,18,16,14,10,5,19,20/E:(19,20)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,18,16,14,10,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15;s16s17;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;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;-5,10.3923,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4.5,9.5263,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-4,8.6603,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;-4.5,11.2583,0;-6,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;-6.25,10.8253,0;

Duplicates ChEBI183601

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183601.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	ZODRLJLUCBBQSJ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
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	5.45
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.86886
PM7_Total_Energy_ev	-3234.60139
PM7_Electronic_Energy_ev	-25468.42734
PM7_Dipole_Debye	1.89797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	0.829
PM7_COSMO_Area_square_ang	344.39
PM7_COSMO_Volue_cubic_ang	423.64
PM7_Electron_Affinity_ev	-0.829
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	10.404
PM7_Global_Hardness_ev	5.202
PM7_Global_Softness_ev	0.1922337562475971
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.3005
PM7_Electrophilicity_ev	1.8380554594386775
OPENEYE_Name	(10~{Z},13~{Z})-octadeca-10,13-dienoic acid
SMILES	C(=CCCCC)CC=CCCCCCCCCC(=O)O
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20)/b6-5-,9-8-
AuxInfo	1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,18,16,14,10,5,19,20/E:(19,20)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,18,16,14,10,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15;s16s17;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;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;-5,10.3923,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4.5,9.5263,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-4,8.6603,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;-4.5,11.2583,0;-6,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;-6.25,10.8253,0;
Duplicates	ChEBI183601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183601.sdf