CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180364 (96224)

Formula C₁₆H₂₆O₂

MW 250.38

InChIKey OAXMYGCFSSOPQP-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.8803

PSA 37.3

MR 79.3758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.10058

PM7_Total_Energy_ev -2906.94489

PM7_Electronic_Energy_ev -19815.12082

PM7_Dipole_Debye 2.04813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.699

PM7_LUMO_Energy_ev 0.788

PM7_COSMO_Area_square_ang 335.91

PM7_COSMO_Volue_cubic_ang 375

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev 9.699

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 1.8929608324592353

OPENEYE_Name (9~{E},12~{E})-hexadeca-9,12,15-trienoic acid

SMILES C=CCC=CCC=CCCCCCCCC(=O)O

Canonical_SMILES C=CC/C=C/C/C=C/CCCCCCCC(=O)O

InChI 1/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8H,1,3,6,9-15H2,(H,17,18)/f/h17H

InChI_3D 1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8H,1,3,6,9-15H2,(H,17,18)/b5-4+,8-7+

AuxInfo 1/1/N:1,2,8,3,4,9,5,6,10,12,14,16,15,13,11,7,17,18/E:(17,18)/F:1,2,8,3,4,9,5,6,10,12,14,16,15,13,11,7,18,17/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;;s2s3;s4s5;s6;s7;s10;s11;s12;s13;s14s15;d7;s7;s1;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;2,1.7321,0;3,1.7321,0;4,3.4641,0;5,3.4641,0;9,10.3923,0;1.5,.866,0;3.5,2.5981,0;5.5,4.3301,0;8.5,9.5263,0;6,5.1962,0;8,8.6603,0;6.5,6.0622,0;7.5,7.7942,0;7,6.9282,0;10,10.3923,0;8.5,11.2583,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.75,2.1651,0;3.25,1.299,0;3.75,3.8971,0;5.25,3.0311,0;1.067,1.116,0;1.933,.616,0;3.067,2.8481,0;3.933,2.3481,0;5.067,4.5801,0;5.933,4.0801,0;8.933,9.2763,0;8.067,9.7763,0;5.567,5.4462,0;6.433,4.9462,0;8.433,8.4103,0;7.567,8.9103,0;6.067,6.3122,0;6.933,5.8122,0;7.933,7.5442,0;7.067,8.0442,0;6.567,7.1782,0;7.433,6.6782,0;8.75,11.6913,0;

Duplicates ChEBI180364

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180364.sdf

Formula	C₁₆H₂₆O₂
MW	250.38
InChIKey	OAXMYGCFSSOPQP-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.8803
PSA	37.3
MR	79.3758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.10058
PM7_Total_Energy_ev	-2906.94489
PM7_Electronic_Energy_ev	-19815.12082
PM7_Dipole_Debye	2.04813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.699
PM7_LUMO_Energy_ev	0.788
PM7_COSMO_Area_square_ang	335.91
PM7_COSMO_Volue_cubic_ang	375
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	9.699
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	1.8929608324592353
OPENEYE_Name	(9~{E},12~{E})-hexadeca-9,12,15-trienoic acid
SMILES	C=CCC=CCC=CCCCCCCCC(=O)O
Canonical_SMILES	C=CC/C=C/C/C=C/CCCCCCCC(=O)O
InChI	1/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8H,1,3,6,9-15H2,(H,17,18)/f/h17H
InChI_3D	1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8H,1,3,6,9-15H2,(H,17,18)/b5-4+,8-7+
AuxInfo	1/1/N:1,2,8,3,4,9,5,6,10,12,14,16,15,13,11,7,17,18/E:(17,18)/F:1,2,8,3,4,9,5,6,10,12,14,16,15,13,11,7,18,17/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;;s2s3;s4s5;s6;s7;s10;s11;s12;s13;s14s15;d7;s7;s1;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;2,1.7321,0;3,1.7321,0;4,3.4641,0;5,3.4641,0;9,10.3923,0;1.5,.866,0;3.5,2.5981,0;5.5,4.3301,0;8.5,9.5263,0;6,5.1962,0;8,8.6603,0;6.5,6.0622,0;7.5,7.7942,0;7,6.9282,0;10,10.3923,0;8.5,11.2583,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.75,2.1651,0;3.25,1.299,0;3.75,3.8971,0;5.25,3.0311,0;1.067,1.116,0;1.933,.616,0;3.067,2.8481,0;3.933,2.3481,0;5.067,4.5801,0;5.933,4.0801,0;8.933,9.2763,0;8.067,9.7763,0;5.567,5.4462,0;6.433,4.9462,0;8.433,8.4103,0;7.567,8.9103,0;6.067,6.3122,0;6.933,5.8122,0;7.933,7.5442,0;7.067,8.0442,0;6.567,7.1782,0;7.433,6.6782,0;8.75,11.6913,0;
Duplicates	ChEBI180364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180364.sdf