CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185680_p7 (100281)

Formula C₁₈H₂₁O₂

MW 269.36

InChIKey HBPHBEHMXIJPJW-AVNNLUNFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.17

logP 3.7781

PSA 37.3

MR 84.4238

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.73506

PM7_Total_Energy_ev -3083.41613

PM7_Electronic_Energy_ev -21228.06136

PM7_Dipole_Debye 17.92896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.413

PM7_LUMO_Energy_ev 2.446

PM7_COSMO_Area_square_ang 329.16

PM7_COSMO_Volue_cubic_ang 390.58

PM7_Electron_Affinity_ev -2.446

PM7_Ionization_Energy_ev 4.413

PM7_Energy_Gap_ev 6.859

PM7_Global_Hardness_ev 3.4295

PM7_Global_Softness_ev 0.291587694999271

PM7_Chemical_Potential_ev -0.9835

PM7_Electronigativity_ev 0.9835

PM7_Back_Donation_Energy_ev -0.857375

PM7_Electrophilicity_ev 0.1410223429071293

OPENEYE_Name (~{Z})-octadec-9-en-12,14,16-triynoate

SMILES C(#CC#CCC=CCCCCCCCC(=O)[O-])C#CC

Canonical_SMILES CC#CC#CC#CC/C=CCCCCCCCC(=O)O

InChI 1/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,8,11-17H2,1H3,(H,19,20)/p-1/fC18H21O2/q-1

InChI_3D 1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,8,11-17H2,1H3,(H,19,20)/b10-9-

AuxInfo 1/1/N:10,5,3,1,2,4,6,11,7,8,12,14,16,18,17,15,13,9,19,20/E:(19,20)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;;w7;;s5;s6s7;s8;s9;s12;s13;s14;s15;s16s17;d9;s9;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;5,0,0;5.5,-.866,0;13.5,-.866,0;-3,0,0;4,0,0;6.5,-.866,0;12.5,-.866,0;7.5,-.866,0;11.5,-.866,0;8.5,-.866,0;10.5,-.866,0;9.5,-.866,0;14,-1.7321,0;14,0,0;5.25,.433,0;5.25,-1.299,0;-3,-.5,0;-3,.5,0;-3.5,0,0;4,.5,0;4,-.5,0;6.5,-.366,0;6.5,-1.366,0;12.5,-1.366,0;12.5,-.366,0;7.5,-.366,0;7.5,-1.366,0;11.5,-1.366,0;11.5,-.366,0;8.5,-.366,0;8.5,-1.366,0;10.5,-1.366,0;10.5,-.366,0;9.5,-.366,0;9.5,-1.366,0;

Duplicates ChEBI185680_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p7.sdf

Formula	C₁₈H₂₁O₂
MW	269.36
InChIKey	HBPHBEHMXIJPJW-AVNNLUNFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.17
logP	3.7781
PSA	37.3
MR	84.4238
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.73506
PM7_Total_Energy_ev	-3083.41613
PM7_Electronic_Energy_ev	-21228.06136
PM7_Dipole_Debye	17.92896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.413
PM7_LUMO_Energy_ev	2.446
PM7_COSMO_Area_square_ang	329.16
PM7_COSMO_Volue_cubic_ang	390.58
PM7_Electron_Affinity_ev	-2.446
PM7_Ionization_Energy_ev	4.413
PM7_Energy_Gap_ev	6.859
PM7_Global_Hardness_ev	3.4295
PM7_Global_Softness_ev	0.291587694999271
PM7_Chemical_Potential_ev	-0.9835
PM7_Electronigativity_ev	0.9835
PM7_Back_Donation_Energy_ev	-0.857375
PM7_Electrophilicity_ev	0.1410223429071293
OPENEYE_Name	(~{Z})-octadec-9-en-12,14,16-triynoate
SMILES	C(#CC#CCC=CCCCCCCCC(=O)[O-])C#CC
Canonical_SMILES	CC#CC#CC#CC/C=CCCCCCCCC(=O)O
InChI	1/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,8,11-17H2,1H3,(H,19,20)/p-1/fC18H21O2/q-1
InChI_3D	1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,8,11-17H2,1H3,(H,19,20)/b10-9-
AuxInfo	1/1/N:10,5,3,1,2,4,6,11,7,8,12,14,16,18,17,15,13,9,19,20/E:(19,20)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;;w7;;s5;s6s7;s8;s9;s12;s13;s14;s15;s16s17;d9;s9;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;5,0,0;5.5,-.866,0;13.5,-.866,0;-3,0,0;4,0,0;6.5,-.866,0;12.5,-.866,0;7.5,-.866,0;11.5,-.866,0;8.5,-.866,0;10.5,-.866,0;9.5,-.866,0;14,-1.7321,0;14,0,0;5.25,.433,0;5.25,-1.299,0;-3,-.5,0;-3,.5,0;-3.5,0,0;4,.5,0;4,-.5,0;6.5,-.366,0;6.5,-1.366,0;12.5,-1.366,0;12.5,-.366,0;7.5,-.366,0;7.5,-1.366,0;11.5,-1.366,0;11.5,-.366,0;8.5,-.366,0;8.5,-1.366,0;10.5,-1.366,0;10.5,-.366,0;9.5,-.366,0;9.5,-1.366,0;
Duplicates	ChEBI185680_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p7.sdf