CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189037 (103311)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey PVLHKMGYBLUVEL-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 14

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 5.4

logP 5.1077

PSA 37.3

MR 87.6258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.39073

PM7_Total_Energy_ev -3179.01784

PM7_Electronic_Energy_ev -20708.80531

PM7_Dipole_Debye 1.17812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 391.18

PM7_COSMO_Volue_cubic_ang 402.56

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 2.0821467675731142

OPENEYE_Name (11~{E})-octadeca-11,17-dien-9-ynoic acid

SMILES C(#CCCCCCCCC(=O)O)C=CCCCCC=C

Canonical_SMILES C=CCCCC/C=C/C#CCCCCCCCC(=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/h2,7-8H,1,3-6,11-17H2,(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/h2,7-8H,1,3-6,11-17H2,(H,19,20)/b8-7+

AuxInfo 1/1/N:3,5,9,13,14,10,6,4,1,2,8,12,16,18,17,15,11,7,19,20/E:(19,20)/F:3,5,9,13,14,10,6,4,1,2,8,12,16,18,17,15,11,7,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s2;s5;s6;s7;s8;s9;s10s13;s11;s12;s15;s16s17;d7;s7;s3;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;/rC:;1,0,0;-7,-1.732,0;-1,0,0;-6.5,-.866,0;-1.5,-.866,0;9,0,0;2,0,0;-5.5,-.866,0;-2.5,-.866,0;8,0,0;3,0,0;-4.5,-.866,0;-3.5,-.866,0;7,0,0;4,0,0;6,0,0;5,0,0;9.5,-.866,0;9.5,.866,0;-7.5,-1.732,0;-6.75,-2.1651,0;-1.25,.433,0;-6.75,-.433,0;-1.25,-1.299,0;2,.5,0;2,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;8,-.5,0;8,.5,0;3,.5,0;3,-.5,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;4,.5,0;4,-.5,0;6,-.5,0;6,.5,0;5,.5,0;5,-.5,0;10,.866,0;

Duplicates ChEBI189037

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189037.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	PVLHKMGYBLUVEL-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	14
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	5.4
logP	5.1077
PSA	37.3
MR	87.6258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.39073
PM7_Total_Energy_ev	-3179.01784
PM7_Electronic_Energy_ev	-20708.80531
PM7_Dipole_Debye	1.17812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	391.18
PM7_COSMO_Volue_cubic_ang	402.56
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	2.0821467675731142
OPENEYE_Name	(11~{E})-octadeca-11,17-dien-9-ynoic acid
SMILES	C(#CCCCCCCCC(=O)O)C=CCCCCC=C
Canonical_SMILES	C=CCCCC/C=C/C#CCCCCCCCC(=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/h2,7-8H,1,3-6,11-17H2,(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/h2,7-8H,1,3-6,11-17H2,(H,19,20)/b8-7+
AuxInfo	1/1/N:3,5,9,13,14,10,6,4,1,2,8,12,16,18,17,15,11,7,19,20/E:(19,20)/F:3,5,9,13,14,10,6,4,1,2,8,12,16,18,17,15,11,7,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s2;s5;s6;s7;s8;s9;s10s13;s11;s12;s15;s16s17;d7;s7;s3;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;/rC:;1,0,0;-7,-1.732,0;-1,0,0;-6.5,-.866,0;-1.5,-.866,0;9,0,0;2,0,0;-5.5,-.866,0;-2.5,-.866,0;8,0,0;3,0,0;-4.5,-.866,0;-3.5,-.866,0;7,0,0;4,0,0;6,0,0;5,0,0;9.5,-.866,0;9.5,.866,0;-7.5,-1.732,0;-6.75,-2.1651,0;-1.25,.433,0;-6.75,-.433,0;-1.25,-1.299,0;2,.5,0;2,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;8,-.5,0;8,.5,0;3,.5,0;3,-.5,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;4,.5,0;4,-.5,0;6,-.5,0;6,.5,0;5,.5,0;5,-.5,0;10,.866,0;
Duplicates	ChEBI189037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189037.sdf