CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184834 (99524)

Formula C₁₈H₂₆O₂

MW 274.4

InChIKey WMAMGZISNJIRAE-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

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 5.45

logP 4.5549

PSA 37.3

MR 86.2618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.17044

PM7_Total_Energy_ev -3151.13033

PM7_Electronic_Energy_ev -20658.18242

PM7_Dipole_Debye 2.09101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev 0.585

PM7_COSMO_Area_square_ang 381.9

PM7_COSMO_Volue_cubic_ang 388.97

PM7_Electron_Affinity_ev -0.585

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 10.277

PM7_Global_Hardness_ev 5.1385

PM7_Global_Softness_ev 0.19460932178651358

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.284625

PM7_Electrophilicity_ev 2.017550087574195

OPENEYE_Name (~{Z})-octadec-12-en-7,9-diynoic acid

SMILES C(#CCC=CCCCCC)C#CCCCCCC(=O)O

Canonical_SMILES CCCCC/C=CCC#CC#CCCCCCC(=O)O

InChI 1/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8,13-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-

AuxInfo 1/1/N:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,19,20/E:(19,20)/F:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,20,19/rA:46nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;;;s3s5;s4;s6;s7;s8;s10;s11;s12;s13s15;s14s16;d7;s7;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;-1,0,0;2,0,0;-3,0,0;-3.5,-.866,0;8,0,0;-8.5,-.866,0;-2,0,0;3,0,0;-4.5,-.866,0;7,0,0;-7.5,-.866,0;4,0,0;-5.5,-.866,0;6,0,0;-6.5,-.866,0;5,0,0;8.5,-.866,0;8.5,.866,0;-3.25,.433,0;-3.25,-1.299,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-2,.5,0;-2,-.5,0;3,.5,0;3,-.5,0;-4.5,-.366,0;-4.5,-1.366,0;7,-.5,0;7,.5,0;-7.5,-1.366,0;-7.5,-.366,0;4,.5,0;4,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;6,-.5,0;6,.5,0;-6.5,-1.366,0;-6.5,-.366,0;5,.5,0;5,-.5,0;9,.866,0;

Duplicates ChEBI184834

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184834.sdf

Formula	C₁₈H₂₆O₂
MW	274.4
InChIKey	WMAMGZISNJIRAE-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
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	5.45
logP	4.5549
PSA	37.3
MR	86.2618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.17044
PM7_Total_Energy_ev	-3151.13033
PM7_Electronic_Energy_ev	-20658.18242
PM7_Dipole_Debye	2.09101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	0.585
PM7_COSMO_Area_square_ang	381.9
PM7_COSMO_Volue_cubic_ang	388.97
PM7_Electron_Affinity_ev	-0.585
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	10.277
PM7_Global_Hardness_ev	5.1385
PM7_Global_Softness_ev	0.19460932178651358
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.284625
PM7_Electrophilicity_ev	2.017550087574195
OPENEYE_Name	(~{Z})-octadec-12-en-7,9-diynoic acid
SMILES	C(#CCC=CCCCCC)C#CCCCCCC(=O)O
Canonical_SMILES	CCCCC/C=CCC#CC#CCCCCCC(=O)O
InChI	1/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8,13-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-
AuxInfo	1/1/N:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,19,20/E:(19,20)/F:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,20,19/rA:46nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;;;s3s5;s4;s6;s7;s8;s10;s11;s12;s13s15;s14s16;d7;s7;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;-1,0,0;2,0,0;-3,0,0;-3.5,-.866,0;8,0,0;-8.5,-.866,0;-2,0,0;3,0,0;-4.5,-.866,0;7,0,0;-7.5,-.866,0;4,0,0;-5.5,-.866,0;6,0,0;-6.5,-.866,0;5,0,0;8.5,-.866,0;8.5,.866,0;-3.25,.433,0;-3.25,-1.299,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-2,.5,0;-2,-.5,0;3,.5,0;3,-.5,0;-4.5,-.366,0;-4.5,-1.366,0;7,-.5,0;7,.5,0;-7.5,-1.366,0;-7.5,-.366,0;4,.5,0;4,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;6,-.5,0;6,.5,0;-6.5,-1.366,0;-6.5,-.366,0;5,.5,0;5,-.5,0;9,.866,0;
Duplicates	ChEBI184834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184834.sdf