CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186992 (101454)

Formula C₁₈H₂₆O₂

MW 274.4

InChIKey FCCQJXSEMADYEB-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 -21.50658

PM7_Total_Energy_ev -3151.15281

PM7_Electronic_Energy_ev -20453.03621

PM7_Dipole_Debye 1.53659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 0.629

PM7_COSMO_Area_square_ang 384.14

PM7_COSMO_Volue_cubic_ang 391.46

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.9785014597119501

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

SMILES C(#CCC=CCCCCCCCC(=O)O)C#CCCC

Canonical_SMILES CCCC#CC#CC/C=CCCCCCCCC(=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/h9-10H,2-3,8,11-17H2,1H3,(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/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/b10-9-

AuxInfo 1/1/N:8,13,10,4,2,1,3,9,5,6,11,14,16,18,17,15,12,7,19,20/E:(19,20)/F:8,13,10,4,2,1,3,9,5,6,11,14,16,18,17,15,12,7,20,19/rA:46nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;;;s3s5;s4;s6;s7;s8s10;s11;s12;s14;s15;s16s17;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;-11.5,.866,0;3,-2,0;-2,0,0;3,0,0;-4.5,.866,0;-10.5,.866,0;3,-1,0;-5.5,.866,0;-9.5,.866,0;-6.5,.866,0;-8.5,.866,0;-7.5,.866,0;-12,1.7321,0;-12,0,0;-3.25,-.433,0;-3.25,1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-4.5,.366,0;-4.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;2.5,-1,0;3.5,-1,0;-5.5,.366,0;-5.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-12.5,0,0;

Duplicates ChEBI186992;ChEBI187228_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186992.sdf

Formula	C₁₈H₂₆O₂
MW	274.4
InChIKey	FCCQJXSEMADYEB-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	-21.50658
PM7_Total_Energy_ev	-3151.15281
PM7_Electronic_Energy_ev	-20453.03621
PM7_Dipole_Debye	1.53659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	0.629
PM7_COSMO_Area_square_ang	384.14
PM7_COSMO_Volue_cubic_ang	391.46
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.9785014597119501
OPENEYE_Name	(~{Z})-octadec-9-en-12,14-diynoic acid
SMILES	C(#CCC=CCCCCCCCC(=O)O)C#CCCC
Canonical_SMILES	CCCC#CC#CC/C=CCCCCCCCC(=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/h9-10H,2-3,8,11-17H2,1H3,(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/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/b10-9-
AuxInfo	1/1/N:8,13,10,4,2,1,3,9,5,6,11,14,16,18,17,15,12,7,19,20/E:(19,20)/F:8,13,10,4,2,1,3,9,5,6,11,14,16,18,17,15,12,7,20,19/rA:46nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;;;s3s5;s4;s6;s7;s8s10;s11;s12;s14;s15;s16s17;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;-11.5,.866,0;3,-2,0;-2,0,0;3,0,0;-4.5,.866,0;-10.5,.866,0;3,-1,0;-5.5,.866,0;-9.5,.866,0;-6.5,.866,0;-8.5,.866,0;-7.5,.866,0;-12,1.7321,0;-12,0,0;-3.25,-.433,0;-3.25,1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-4.5,.366,0;-4.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;2.5,-1,0;3.5,-1,0;-5.5,.366,0;-5.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-12.5,0,0;
Duplicates	ChEBI186992;ChEBI187228_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186992.sdf