CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28194 (8084)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey CNVZJPUDSLNTQU-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

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 6.11

logP 6.1085

PSA 37.3

MR 89.9378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.15899

PM7_Total_Energy_ev -3262.33913

PM7_Electronic_Energy_ev -25950.17043

PM7_Dipole_Debye 1.54105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev 0.826

PM7_COSMO_Area_square_ang 355.8

PM7_COSMO_Volue_cubic_ang 427.45

PM7_Electron_Affinity_ev -0.826

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 10.584

PM7_Global_Hardness_ev 5.292

PM7_Global_Softness_ev 0.1889644746787604

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.323

PM7_Electrophilicity_ev 1.884462962962963

OPENEYE_Name (~{Z})-octadec-6-enoic acid

SMILES C(=CCCCCCCCCCCC)CCCCC(=O)O

Canonical_SMILES CCCCCCCCCCC/C=CCCCCC(=O)O

InChI 1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-

AuxInfo 1/1/N:4,8,12,14,16,18,17,15,13,10,6,2,1,5,9,11,7,3,19,20/E:(19,20)/F:4,8,12,14,16,18,17,15,13,10,6,2,1,5,9,11,7,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10;s12;s13;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s4;s5;s5;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:;-.5,-.866,0;-2.5,4.3301,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;4.5,-9.5263,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.567,3.7141,0;-2.433,3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.75,4.7631,0;

Duplicates ChEBI28194;ChEBI30829;ChEBI36022

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28194.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	CNVZJPUDSLNTQU-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
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	6.11
logP	6.1085
PSA	37.3
MR	89.9378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.15899
PM7_Total_Energy_ev	-3262.33913
PM7_Electronic_Energy_ev	-25950.17043
PM7_Dipole_Debye	1.54105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	0.826
PM7_COSMO_Area_square_ang	355.8
PM7_COSMO_Volue_cubic_ang	427.45
PM7_Electron_Affinity_ev	-0.826
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	10.584
PM7_Global_Hardness_ev	5.292
PM7_Global_Softness_ev	0.1889644746787604
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.323
PM7_Electrophilicity_ev	1.884462962962963
OPENEYE_Name	(~{Z})-octadec-6-enoic acid
SMILES	C(=CCCCCCCCCCCC)CCCCC(=O)O
Canonical_SMILES	CCCCCCCCCCC/C=CCCCCC(=O)O
InChI	1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
AuxInfo	1/1/N:4,8,12,14,16,18,17,15,13,10,6,2,1,5,9,11,7,3,19,20/E:(19,20)/F:4,8,12,14,16,18,17,15,13,10,6,2,1,5,9,11,7,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10;s12;s13;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s4;s5;s5;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:;-.5,-.866,0;-2.5,4.3301,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;4.5,-9.5263,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.567,3.7141,0;-2.433,3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.75,4.7631,0;
Duplicates	ChEBI28194;ChEBI30829;ChEBI36022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28194.sdf