CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179214 (95245)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey KGXOGOBIBIIEAW-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 11

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 -195.64415

PM7_Total_Energy_ev -3557.69909

PM7_Electronic_Energy_ev -26322.78493

PM7_Dipole_Debye 0.50005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev 0.69

PM7_COSMO_Area_square_ang 397.98

PM7_COSMO_Volue_cubic_ang 436.38

PM7_Electron_Affinity_ev -0.69

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 10.734

PM7_Global_Hardness_ev 5.367

PM7_Global_Softness_ev 0.1863238308179616

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.34175

PM7_Electrophilicity_ev 2.037854387926216

OPENEYE_Name (~{E},13~{S})-13-hydroxyoctadec-11-enoic acid

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

Canonical_SMILES CCCCC[C@@H](/C=C/CCCCCCCCCC(=O)O)O

InChI 1/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1

AuxInfo 1/1/N:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,21,19,20/E:(20,21)/F:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13s14;s10;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;-5,8.6603,0;3.5981,-1.9641,0;-.5,.866,0;-4.5,7.7942,0;2.7321,-2.4641,0;-1,1.7321,0;-4,6.9282,0;1.866,-2.9641,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-4.5,9.5263,0;-6,8.6603,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;3.8481,-2.3971,0;3.3481,-1.5311,0;4.0311,-1.7141,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;2.4821,-2.0311,0;2.9821,-2.8971,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;1.616,-2.5311,0;2.116,-3.3971,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;.567,-3.7141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-6.25,9.0933,0;-1.299,-1.9821,0;

Duplicates ChEBI179214;ChEBI179215

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179214.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179214.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179214.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	KGXOGOBIBIIEAW-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	11
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	-195.64415
PM7_Total_Energy_ev	-3557.69909
PM7_Electronic_Energy_ev	-26322.78493
PM7_Dipole_Debye	0.50005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	0.69
PM7_COSMO_Area_square_ang	397.98
PM7_COSMO_Volue_cubic_ang	436.38
PM7_Electron_Affinity_ev	-0.69
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	10.734
PM7_Global_Hardness_ev	5.367
PM7_Global_Softness_ev	0.1863238308179616
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.34175
PM7_Electrophilicity_ev	2.037854387926216
OPENEYE_Name	(~{E},13~{S})-13-hydroxyoctadec-11-enoic acid
SMILES	C(=CC(CCCCC)O)CCCCCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/CCCCCCCCCC(=O)O)O
InChI	1/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1
AuxInfo	1/1/N:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,21,19,20/E:(20,21)/F:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13s14;s10;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;-5,8.6603,0;3.5981,-1.9641,0;-.5,.866,0;-4.5,7.7942,0;2.7321,-2.4641,0;-1,1.7321,0;-4,6.9282,0;1.866,-2.9641,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-4.5,9.5263,0;-6,8.6603,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;3.8481,-2.3971,0;3.3481,-1.5311,0;4.0311,-1.7141,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;2.4821,-2.0311,0;2.9821,-2.8971,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;1.616,-2.5311,0;2.116,-3.3971,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;.567,-3.7141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-6.25,9.0933,0;-1.299,-1.9821,0;
Duplicates	ChEBI179214;ChEBI179215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179214.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179214.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179214.sdf