CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179242_s0 (95258)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey VXSVRGKQXAZESE-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 13

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 5.57

logP 5.0793

PSA 57.53

MR 91.0996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.06034

PM7_Total_Energy_ev -3557.54944

PM7_Electronic_Energy_ev -27749.11073

PM7_Dipole_Debye 3.7034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.645

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 372.46

PM7_COSMO_Volue_cubic_ang 440.33

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 10.645

PM7_Energy_Gap_ev 10.476

PM7_Global_Hardness_ev 5.238

PM7_Global_Softness_ev 0.19091256204658266

PM7_Chemical_Potential_ev -5.407

PM7_Electronigativity_ev 5.407

PM7_Back_Donation_Energy_ev -1.3095

PM7_Electrophilicity_ev 2.7907263268423064

OPENEYE_Name (~{E},5~{S})-5-hydroxyoctadec-2-enoic acid

SMILES C(=CCC(CCCCCCCCCCCCC)O)C(=O)O

Canonical_SMILES CCCCCCCCCCCCC[C@@H](C/C=C/C(=O)O)O

InChI 1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h13,16-17,19H,2-12,14-15H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h13,16-17,19H,2-12,14-15H2,1H3,(H,20,21)/b16-13+/t17-/m0/s1

AuxInfo 1/1/N:4,6,7,8,9,10,11,12,13,14,15,16,2,17,5,1,18,3,21,19,20/E:(20,21)/F:4,6,7,8,9,10,11,12,13,14,15,16,2,17,5,1,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5s17;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,.866,0;-8.5,-7.866,0;-1.5,-.866,0;-8.5,-6.866,0;-8.5,-5.866,0;-8.5,-4.866,0;-8.5,-3.866,0;-8.5,-2.866,0;-8.5,-1.866,0;-8.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-8,-7.866,0;-9,-7.866,0;-8.5,-8.366,0;-1.5,-1.366,0;-1.5,-.366,0;-9,-6.866,0;-8,-6.866,0;-9,-5.866,0;-8,-5.866,0;-9,-4.866,0;-8,-4.866,0;-9,-3.866,0;-8,-3.866,0;-9,-2.866,0;-8,-2.866,0;-9,-1.866,0;-8,-1.866,0;-8.5,-.366,0;-9,-.866,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-.25,2.1651,0;-2.067,-2.116,0;

Duplicates ChEBI179242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179242_s0.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	VXSVRGKQXAZESE-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	13
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	5.57
logP	5.0793
PSA	57.53
MR	91.0996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.06034
PM7_Total_Energy_ev	-3557.54944
PM7_Electronic_Energy_ev	-27749.11073
PM7_Dipole_Debye	3.7034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.645
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	372.46
PM7_COSMO_Volue_cubic_ang	440.33
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	10.645
PM7_Energy_Gap_ev	10.476
PM7_Global_Hardness_ev	5.238
PM7_Global_Softness_ev	0.19091256204658266
PM7_Chemical_Potential_ev	-5.407
PM7_Electronigativity_ev	5.407
PM7_Back_Donation_Energy_ev	-1.3095
PM7_Electrophilicity_ev	2.7907263268423064
OPENEYE_Name	(~{E},5~{S})-5-hydroxyoctadec-2-enoic acid
SMILES	C(=CCC(CCCCCCCCCCCCC)O)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](C/C=C/C(=O)O)O
InChI	1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h13,16-17,19H,2-12,14-15H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h13,16-17,19H,2-12,14-15H2,1H3,(H,20,21)/b16-13+/t17-/m0/s1
AuxInfo	1/1/N:4,6,7,8,9,10,11,12,13,14,15,16,2,17,5,1,18,3,21,19,20/E:(20,21)/F:4,6,7,8,9,10,11,12,13,14,15,16,2,17,5,1,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5s17;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,.866,0;-8.5,-7.866,0;-1.5,-.866,0;-8.5,-6.866,0;-8.5,-5.866,0;-8.5,-4.866,0;-8.5,-3.866,0;-8.5,-2.866,0;-8.5,-1.866,0;-8.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-8,-7.866,0;-9,-7.866,0;-8.5,-8.366,0;-1.5,-1.366,0;-1.5,-.366,0;-9,-6.866,0;-8,-6.866,0;-9,-5.866,0;-8,-5.866,0;-9,-4.866,0;-8,-4.866,0;-9,-3.866,0;-8,-3.866,0;-9,-2.866,0;-8,-2.866,0;-9,-1.866,0;-8,-1.866,0;-8.5,-.366,0;-9,-.866,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-.25,2.1651,0;-2.067,-2.116,0;
Duplicates	ChEBI179242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179242_s0.sdf