CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50572 (14434)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey LKOVPWSSZFDYPG-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 6.92

logP 6.1085

PSA 37.3

MR 89.9378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.46044

PM7_Total_Energy_ev -3262.40783

PM7_Electronic_Energy_ev -22136.50993

PM7_Dipole_Debye 2.68434

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.696

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 404.09

PM7_COSMO_Volue_cubic_ang 416.03

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 10.696

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -5.469

PM7_Electronigativity_ev 5.469

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 2.861102066194758

OPENEYE_Name (~{E})-octadec-2-enoic acid

SMILES C(=CCCCCCCCCCCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCCCCCCCCC/C=C/C(=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/h16-17H,2-15H2,1H3,(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/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+

AuxInfo 1/1/N:4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,2,1,3,19,20/E:(19,20)/F:4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,2,1,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;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;-.5,.866,0;7,-13.8564,0;0,-1.7321,0;6.5,-12.9904,0;.5,-2.5981,0;6,-12.1244,0;1,-3.4641,0;5.5,-11.2583,0;1.5,-4.3301,0;5,-10.3923,0;2,-5.1962,0;4.5,-9.5263,0;2.5,-6.0622,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;6.567,-14.1064,0;7.433,-13.6064,0;7.25,-14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;6.933,-12.7404,0;6.067,-13.2404,0;.067,-2.8481,0;.933,-2.3481,0;6.433,-11.8744,0;5.567,-12.3744,0;.567,-3.7141,0;1.433,-3.2141,0;5.933,-11.0083,0;5.067,-11.5083,0;1.067,-4.5801,0;1.933,-4.0801,0;5.433,-10.1423,0;4.567,-10.6423,0;1.567,-5.4462,0;2.433,-4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;2.067,-6.3122,0;2.933,-5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0;-.25,2.1651,0;

Duplicates ChEBI50572;ChEBI50573;ChEBI50575

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50572.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	LKOVPWSSZFDYPG-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	6.92
logP	6.1085
PSA	37.3
MR	89.9378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.46044
PM7_Total_Energy_ev	-3262.40783
PM7_Electronic_Energy_ev	-22136.50993
PM7_Dipole_Debye	2.68434
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.696
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	404.09
PM7_COSMO_Volue_cubic_ang	416.03
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	10.696
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-5.469
PM7_Electronigativity_ev	5.469
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	2.861102066194758
OPENEYE_Name	(~{E})-octadec-2-enoic acid
SMILES	C(=CCCCCCCCCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCC/C=C/C(=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/h16-17H,2-15H2,1H3,(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/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+
AuxInfo	1/1/N:4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,2,1,3,19,20/E:(19,20)/F:4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,2,1,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;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;-.5,.866,0;7,-13.8564,0;0,-1.7321,0;6.5,-12.9904,0;.5,-2.5981,0;6,-12.1244,0;1,-3.4641,0;5.5,-11.2583,0;1.5,-4.3301,0;5,-10.3923,0;2,-5.1962,0;4.5,-9.5263,0;2.5,-6.0622,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;6.567,-14.1064,0;7.433,-13.6064,0;7.25,-14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;6.933,-12.7404,0;6.067,-13.2404,0;.067,-2.8481,0;.933,-2.3481,0;6.433,-11.8744,0;5.567,-12.3744,0;.567,-3.7141,0;1.433,-3.2141,0;5.933,-11.0083,0;5.067,-11.5083,0;1.067,-4.5801,0;1.933,-4.0801,0;5.433,-10.1423,0;4.567,-10.6423,0;1.567,-5.4462,0;2.433,-4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;2.067,-6.3122,0;2.933,-5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0;-.25,2.1651,0;
Duplicates	ChEBI50572;ChEBI50573;ChEBI50575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50572.sdf