CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179209_s0 (95243)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey KQSRBPJISPYLOS-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 -195.50352

PM7_Total_Energy_ev -3557.63619

PM7_Electronic_Energy_ev -27256.25783

PM7_Dipole_Debye 2.39428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 381.09

PM7_COSMO_Volue_cubic_ang 440.08

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 10.628

PM7_Global_Hardness_ev 5.314

PM7_Global_Softness_ev 0.1881821603312006

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.3285

PM7_Electrophilicity_ev 1.945352747459541

OPENEYE_Name (~{E},12~{S})-12-hydroxyoctadec-10-enoic acid

SMILES C(=CC(CCCCCC)O)CCCCCCCCC(=O)O

Canonical_SMILES CCCCCC[C@@H](/C=C/CCCCCCCCC(=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/h12,15,17,19H,2-11,13-14,16H2,1H3,(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/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1

AuxInfo 1/1/N:4,7,10,13,11,14,8,15,5,12,16,1,9,17,2,6,18,3,21,19,20/E:(20,21)/F:4,7,10,13,11,14,8,15,5,12,16,1,9,17,2,6,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;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;-4.5,7.7942,0;3,-6.9282,0;-.5,.866,0;-4,6.9282,0;2.5,-6.0622,0;-1,1.7321,0;-3.5,6.0622,0;2,-5.1962,0;-1.5,2.5981,0;-3,5.1962,0;1.5,-4.3301,0;-2,3.4641,0;-2.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-4,8.6603,0;-5.5,7.7942,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-5.75,8.2272,0;-1.299,-1.9821,0;

Duplicates ChEBI179209_s0;ChEBI179218;ChEBI179219

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179209_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179209_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179209_s0.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	KQSRBPJISPYLOS-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	-195.50352
PM7_Total_Energy_ev	-3557.63619
PM7_Electronic_Energy_ev	-27256.25783
PM7_Dipole_Debye	2.39428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	381.09
PM7_COSMO_Volue_cubic_ang	440.08
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	10.628
PM7_Global_Hardness_ev	5.314
PM7_Global_Softness_ev	0.1881821603312006
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.3285
PM7_Electrophilicity_ev	1.945352747459541
OPENEYE_Name	(~{E},12~{S})-12-hydroxyoctadec-10-enoic acid
SMILES	C(=CC(CCCCCC)O)CCCCCCCCC(=O)O
Canonical_SMILES	CCCCCC[C@@H](/C=C/CCCCCCCCC(=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/h12,15,17,19H,2-11,13-14,16H2,1H3,(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/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1
AuxInfo	1/1/N:4,7,10,13,11,14,8,15,5,12,16,1,9,17,2,6,18,3,21,19,20/E:(20,21)/F:4,7,10,13,11,14,8,15,5,12,16,1,9,17,2,6,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;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;-4.5,7.7942,0;3,-6.9282,0;-.5,.866,0;-4,6.9282,0;2.5,-6.0622,0;-1,1.7321,0;-3.5,6.0622,0;2,-5.1962,0;-1.5,2.5981,0;-3,5.1962,0;1.5,-4.3301,0;-2,3.4641,0;-2.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-4,8.6603,0;-5.5,7.7942,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-5.75,8.2272,0;-1.299,-1.9821,0;
Duplicates	ChEBI179209_s0;ChEBI179218;ChEBI179219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179209_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179209_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179209_s0.sdf