CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179216 (95246)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey SOMSSWWRWUAFKK-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.0793

PSA 57.53

MR 91.0996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.23891

PM7_Total_Energy_ev -3557.71756

PM7_Electronic_Energy_ev -24228.82721

PM7_Dipole_Debye 3.13673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.064

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 413.92

PM7_COSMO_Volue_cubic_ang 429.04

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 10.064

PM7_Energy_Gap_ev 10.732

PM7_Global_Hardness_ev 5.366

PM7_Global_Softness_ev 0.18635855385762207

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.3415

PM7_Electrophilicity_ev 2.0565788296682816

OPENEYE_Name (~{E},12~{S})-12-hydroxyoctadec-13-enoic acid

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

Canonical_SMILES CCCC/C=C/[C@H](CCCCCCCCCCC(=O)O)O

InChI 1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1

AuxInfo 1/1/N:4,7,8,5,13,12,14,11,15,10,1,16,9,2,17,6,18,3,21,19,20/E:(20,21)/F:4,7,8,5,13,12,14,11,15,10,1,16,9,2,17,6,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s2s17;d3;s3;s18;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;s20;s21;/rC:;-.5,-.866,0;5.5,-11.2583,0;-2,3.4641,0;-.5,.866,0;5,-10.3923,0;-1.5,2.5981,0;-1,1.7321,0;4.5,-9.5263,0;4,-8.6603,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;6.5,-11.2583,0;5,-12.1244,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;5.433,-10.1423,0;4.567,-10.6423,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;4.933,-9.2763,0;4.067,-9.7763,0;4.433,-8.4103,0;3.567,-8.9103,0;3.933,-7.5442,0;3.067,-8.0442,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;5.25,-12.5574,0;-1.299,-1.9821,0;

Duplicates ChEBI179216;ChEBI179217;ChEBI179222;ChEBI179223

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179216.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	SOMSSWWRWUAFKK-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.0793
PSA	57.53
MR	91.0996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.23891
PM7_Total_Energy_ev	-3557.71756
PM7_Electronic_Energy_ev	-24228.82721
PM7_Dipole_Debye	3.13673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.064
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	413.92
PM7_COSMO_Volue_cubic_ang	429.04
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	10.064
PM7_Energy_Gap_ev	10.732
PM7_Global_Hardness_ev	5.366
PM7_Global_Softness_ev	0.18635855385762207
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.3415
PM7_Electrophilicity_ev	2.0565788296682816
OPENEYE_Name	(~{E},12~{S})-12-hydroxyoctadec-13-enoic acid
SMILES	C(=CC(CCCCCCCCCCC(=O)O)O)CCCC
Canonical_SMILES	CCCC/C=C/[C@H](CCCCCCCCCCC(=O)O)O
InChI	1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1
AuxInfo	1/1/N:4,7,8,5,13,12,14,11,15,10,1,16,9,2,17,6,18,3,21,19,20/E:(20,21)/F:4,7,8,5,13,12,14,11,15,10,1,16,9,2,17,6,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s2s17;d3;s3;s18;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;s20;s21;/rC:;-.5,-.866,0;5.5,-11.2583,0;-2,3.4641,0;-.5,.866,0;5,-10.3923,0;-1.5,2.5981,0;-1,1.7321,0;4.5,-9.5263,0;4,-8.6603,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;6.5,-11.2583,0;5,-12.1244,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;5.433,-10.1423,0;4.567,-10.6423,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;4.933,-9.2763,0;4.067,-9.7763,0;4.433,-8.4103,0;3.567,-8.9103,0;3.933,-7.5442,0;3.067,-8.0442,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;5.25,-12.5574,0;-1.299,-1.9821,0;
Duplicates	ChEBI179216;ChEBI179217;ChEBI179222;ChEBI179223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179216.sdf