CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185680_p0 (100280)

Formula C₁₈H₂₂O₂

MW 270.37

InChIKey HBPHBEHMXIJPJW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 3.7781

PSA 37.3

MR 84.4238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.24309

PM7_Total_Energy_ev -3095.53696

PM7_Electronic_Energy_ev -21686.94305

PM7_Dipole_Debye 1.85798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 330.99

PM7_COSMO_Volue_cubic_ang 390.46

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 2.334418474255028

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

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)/f/h19H

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:10,5,3,1,2,4,6,11,7,8,12,14,16,18,17,15,13,9,20,19/rA:42nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;14.5,0,0;

Duplicates ChEBI185680_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p0.sdf

Formula	C₁₈H₂₂O₂
MW	270.37
InChIKey	HBPHBEHMXIJPJW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	3.7781
PSA	37.3
MR	84.4238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.24309
PM7_Total_Energy_ev	-3095.53696
PM7_Electronic_Energy_ev	-21686.94305
PM7_Dipole_Debye	1.85798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	330.99
PM7_COSMO_Volue_cubic_ang	390.46
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	2.334418474255028
OPENEYE_Name	(~{Z})-octadec-9-en-12,14,16-triynoic acid
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)/f/h19H
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:10,5,3,1,2,4,6,11,7,8,12,14,16,18,17,15,13,9,20,19/rA:42nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;14.5,0,0;
Duplicates	ChEBI185680_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185680_p0.sdf