CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186633 (101144)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey YPHQMIRXEFDOQM-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 18

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.22

logP 4.6329

PSA 57.53

MR 90.1516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.88304

PM7_Total_Energy_ev -3502.26805

PM7_Electronic_Energy_ev -22879.66724

PM7_Dipole_Debye 2.93553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 405.38

PM7_COSMO_Volue_cubic_ang 415.54

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.4274700478755236

OPENEYE_Name (9~{Z},11~{E},13~{E})-18-hydroxyoctadeca-9,11,13-trienoic acid

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

Canonical_SMILES OCCCC/C=C/C=C/C=CCCCCCCCC(=O)O

InChI 1/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/b2-1-,5-3+,9-7+

AuxInfo 1/1/N:3,5,1,8,2,11,4,14,6,16,9,15,12,13,17,10,18,7,21,19,20/E:(20,21)/F:3,5,1,8,2,11,4,14,6,16,9,15,12,13,17,10,18,7,21,20,19/rA:51nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;s12;s17;d7;s7;s18;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-4,8.6603,0;-.5,2.5981,0;0,-3.4641,0;-3.5,7.7942,0;-1,3.4641,0;.5,-4.3301,0;-3,6.9282,0;-1.5,4.3301,0;-2.5,6.0622,0;-2,5.1962,0;1,-5.1962,0;1.5,-6.0622,0;-3.5,9.5263,0;-5,8.6603,0;2,-6.9282,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-2.567,7.1782,0;-3.433,6.6782,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.067,6.3122,0;-2.933,5.8122,0;-2.433,4.9462,0;-1.567,5.4462,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;-5.25,9.0933,0;2.5,-6.9282,0;

Duplicates ChEBI186633;ChEBI187071

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186633.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	YPHQMIRXEFDOQM-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	18
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.22
logP	4.6329
PSA	57.53
MR	90.1516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.88304
PM7_Total_Energy_ev	-3502.26805
PM7_Electronic_Energy_ev	-22879.66724
PM7_Dipole_Debye	2.93553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	405.38
PM7_COSMO_Volue_cubic_ang	415.54
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.4274700478755236
OPENEYE_Name	(9~{Z},11~{E},13~{E})-18-hydroxyoctadeca-9,11,13-trienoic acid
SMILES	C(=CC=CCCCCO)C=CCCCCCCCC(=O)O
Canonical_SMILES	OCCCC/C=C/C=C/C=CCCCCCCCC(=O)O
InChI	1/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/b2-1-,5-3+,9-7+
AuxInfo	1/1/N:3,5,1,8,2,11,4,14,6,16,9,15,12,13,17,10,18,7,21,19,20/E:(20,21)/F:3,5,1,8,2,11,4,14,6,16,9,15,12,13,17,10,18,7,21,20,19/rA:51nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;s12;s17;d7;s7;s18;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-4,8.6603,0;-.5,2.5981,0;0,-3.4641,0;-3.5,7.7942,0;-1,3.4641,0;.5,-4.3301,0;-3,6.9282,0;-1.5,4.3301,0;-2.5,6.0622,0;-2,5.1962,0;1,-5.1962,0;1.5,-6.0622,0;-3.5,9.5263,0;-5,8.6603,0;2,-6.9282,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-2.567,7.1782,0;-3.433,6.6782,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.067,6.3122,0;-2.933,5.8122,0;-2.433,4.9462,0;-1.567,5.4462,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;-5.25,9.0933,0;2.5,-6.9282,0;
Duplicates	ChEBI186633;ChEBI187071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186633.sdf