CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188050 (102416)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey VFYDOTWODCSOBH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

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 0

XLogP3 0

XLogP 4.51

logP 5.1077

PSA 37.3

MR 87.6258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.77496

PM7_Total_Energy_ev -3178.95982

PM7_Electronic_Energy_ev -24228.98801

PM7_Dipole_Debye 1.72881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev 0.84

PM7_COSMO_Area_square_ang 329.44

PM7_COSMO_Volue_cubic_ang 407.01

PM7_Electron_Affinity_ev -0.84

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 10.444

PM7_Global_Hardness_ev 5.222

PM7_Global_Softness_ev 0.19149751053236308

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.3055

PM7_Electrophilicity_ev 1.8385603217158177

OPENEYE_Name (9~{Z},14~{Z})-octadeca-9,14-dien-6-ynoic acid

SMILES C(#CCCCCC(=O)O)CC=CCCCC=CCCC

Canonical_SMILES CCC/C=CCCC/C=CCC#CCCCCC(=O)O

InChI 1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,6-8,11,14-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,6-8,11,14-17H2,1H3,(H,19,20)/b5-4-,10-9-

AuxInfo 1/1/N:8,15,12,5,6,13,17,11,4,3,9,1,2,10,16,18,14,7,19,20/E:(19,20)/F:8,15,12,5,6,13,17,11,4,3,9,1,2,10,16,18,14,7,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;;s1s3;s2;s4;s5;s6;s7;s8s12;s10;s11s13;s14s16;d7;s7;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-2,0,0;-2.5,.866,0;-1,5.1962,0;-.5,4.3301,0;6,0,0;.5,7.7942,0;-1,0,0;2,0,0;-2,1.7321,0;-.5,6.0622,0;-1,3.4641,0;5,0,0;0,6.9282,0;3,0,0;-1.5,2.5981,0;4,0,0;6.5,-.866,0;6.5,.866,0;-2.25,-.433,0;-3,.866,0;-1.5,5.1962,0;0,4.3301,0;.933,7.5442,0;.067,8.0442,0;.75,8.2272,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-1.567,1.4821,0;-2.433,1.9821,0;-.067,5.8122,0;-.933,6.3122,0;-1.433,3.7141,0;-.567,3.2141,0;5,-.5,0;5,.5,0;-.433,7.1782,0;.433,6.6782,0;3,.5,0;3,-.5,0;-1.067,2.3481,0;-1.933,2.8481,0;4,-.5,0;4,.5,0;7,.866,0;

Duplicates ChEBI188050

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188050.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	VFYDOTWODCSOBH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
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	0
XLogP3	0
XLogP	4.51
logP	5.1077
PSA	37.3
MR	87.6258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.77496
PM7_Total_Energy_ev	-3178.95982
PM7_Electronic_Energy_ev	-24228.98801
PM7_Dipole_Debye	1.72881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	0.84
PM7_COSMO_Area_square_ang	329.44
PM7_COSMO_Volue_cubic_ang	407.01
PM7_Electron_Affinity_ev	-0.84
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	10.444
PM7_Global_Hardness_ev	5.222
PM7_Global_Softness_ev	0.19149751053236308
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.3055
PM7_Electrophilicity_ev	1.8385603217158177
OPENEYE_Name	(9~{Z},14~{Z})-octadeca-9,14-dien-6-ynoic acid
SMILES	C(#CCCCCC(=O)O)CC=CCCCC=CCCC
Canonical_SMILES	CCC/C=CCCC/C=CCC#CCCCCC(=O)O
InChI	1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,6-8,11,14-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,6-8,11,14-17H2,1H3,(H,19,20)/b5-4-,10-9-
AuxInfo	1/1/N:8,15,12,5,6,13,17,11,4,3,9,1,2,10,16,18,14,7,19,20/E:(19,20)/F:8,15,12,5,6,13,17,11,4,3,9,1,2,10,16,18,14,7,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;;s1s3;s2;s4;s5;s6;s7;s8s12;s10;s11s13;s14s16;d7;s7;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-2,0,0;-2.5,.866,0;-1,5.1962,0;-.5,4.3301,0;6,0,0;.5,7.7942,0;-1,0,0;2,0,0;-2,1.7321,0;-.5,6.0622,0;-1,3.4641,0;5,0,0;0,6.9282,0;3,0,0;-1.5,2.5981,0;4,0,0;6.5,-.866,0;6.5,.866,0;-2.25,-.433,0;-3,.866,0;-1.5,5.1962,0;0,4.3301,0;.933,7.5442,0;.067,8.0442,0;.75,8.2272,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-1.567,1.4821,0;-2.433,1.9821,0;-.067,5.8122,0;-.933,6.3122,0;-1.433,3.7141,0;-.567,3.2141,0;5,-.5,0;5,.5,0;-.433,7.1782,0;.433,6.6782,0;3,.5,0;3,-.5,0;-1.067,2.3481,0;-1.933,2.8481,0;4,-.5,0;4,.5,0;7,.866,0;
Duplicates	ChEBI188050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188050.sdf